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| Stem definition | Drug id | CAS RN |
|---|---|---|
| antibiotics, 6-aminopenicillanic acid derivatives | 1183 | 5250-39-5 |
| Dose | Unit | Route |
|---|---|---|
| 2 | g | O |
| 2 | g | P |
| Property | Value | Reference |
|---|---|---|
| MRTD (Maximum Recommended Therapeutic Daily Dose) | 146.96 ยตM/kg/day | Contrera JF, Matthews EJ, Kruhlak NL, Benz RD |
| BDDCS (Biopharmaceutical Drug Disposition Classification System) | 4 | Hosey CM, Chan R, Benet LZ |
| BA (Bioavailability) | 55 % | Kim MT, Sedykh A, Chakravarti SK, Saiakhov RD, Zhu H |
| Vd (Volume of distribution) | 0.19 L/kg | Lombardo F, Berellini G, Obach RS |
| CL (Clearance) | 2.40 mL/min/kg | Lombardo F, Berellini G, Obach RS |
| fu (Fraction unbound in plasma) | 0.04 % | Lombardo F, Berellini G, Obach RS |
| t_half (Half-life) | 1.40 hours | Lombardo F, Berellini G, Obach RS |
| S (Water solubility) | 0.05 mg/mL | Bocci G, Oprea TI, Benet LZ |
| Property | Description | Value | Unit | Confidence | Similarity |
|---|---|---|---|---|---|
| azlogd74 | LogD at pH 7.4 | -0.503 | High | 1 | |
| caco2-efflux | Caco-2 efflux ratio (BA/AB) | 8.072 | High | 1 | |
| caco2-intrinsic-papp | Caco-2 intrinsic apparent permeability | 1.233 | 10^-6 cm/s | High | 1 |
| dh-clint | Dog hepatocyte intrinsic clearance | 3.475 | uL/min/10^6 cells | High | 1 |
| dppb | Dog plasma protein binding (% unbound) | 25.920 | % | High | 1 |
| fcs-ppb | Fetal calf serum protein binding (% unbound) | 24.790 | % | High | 1 |
| herg | hERG pIC50 | 4.305 | pIC50 | High | 1 |
| hh-clint | Human hepatocyte intrinsic clearance | 3.083 | uL/min/10^6 cells | High | 1 |
| hlm-clint | Human liver microsomal intrinsic clearance | 3.357 | uL/min/mg protein | High | 1 |
| hppb | Human plasma protein binding (% unbound) | 12.960 | % | High | 1 |
| kinase-safety-class | ACVR2A,ACVR2B,AURKA,AXL,BRAF,BTK,CAMK2B,CAMK2D,CDK5,CDK9,DYRK1B,EGFR,EIF2AK3,ERBB2,GRK2,GSK3B,ITK,JAK2,JAK3,MAP2K6,MAP3K21,MAP3K7,MAPK10,MAPK7,MAPK9,MAPKAPK2,NTRK2,PDK1,PDK2,PDK4,PIK3CA,PIK3CB,PIK3CD,PIK3CG,PIM2,PRKDC,STK33,SYK,TEK,TGFBR1,ZAP70 | 41 | |||
| kinase-selectivity-class | AXL,EIF2AK3,GRK2 | 3 | |||
| mdck-mdr1-efflux | MDCK-MDR1 efflux ratio | 1.936 | High | 1 | |
| mh-clint | Mouse hepatocyte intrinsic clearance | 12.823 | High | 1 | |
| mppb | Mouse plasma protein binding (% unbound) | 12.860 | High | 1 | |
| nih-mdck-mdr1-efflux | NIH MDCK-MDR1 efflux ratio | 4.046 | High | 1 | |
| pfas-class | PFAS structural alert (1 = True, 0 = False) | 0 | |||
| pppb | Pig plasma protein binding (% unbound) | 13.360 | % | High | 1 |
| rh-clint | Rat hepatocyte intrinsic clearance | 5.272 | uL/min/10^6 cells | High | 1 |
| rh-fuinc | Rat hepatocyte fraction unbound in incubation | 72.870 | % | High | 1 |
| rppb | Rat plasma protein binding (% unbound) | 9.740 | % | High | 1 |
| solubility-dd | Solubility at pH 7.4 in DMSO | 959.401 | uM | High | 1 |
| Date | Agency | Company | Orphan |
|---|---|---|---|
| Jan. 1, 1962 | YEAR INTRODUCED |
| MedDRA adverse event term | Likelihood ratio | Likelihood ratio threshold | Patients taking drug having adverse event | Patients taking drug not having adverse event | Patients not taking drug having adverse event | Patients not taking drug not having adverse event |
|---|---|---|---|---|---|---|
| Metabolic acidosis | 555.20 | 24.40 | 200 | 7535 | 55476 | 90565236 |
| Drug interaction | 277.16 | 24.40 | 211 | 7524 | 276242 | 90344470 |
| Pyroglutamic acidosis | 268.88 | 24.40 | 52 | 7683 | 1228 | 90619484 |
| Cellulitis | 128.66 | 24.40 | 86 | 7649 | 91251 | 90529461 |
| Pyroglutamate increased | 109.79 | 24.40 | 20 | 7715 | 337 | 90620375 |
| Swelling face | 76.52 | 24.40 | 60 | 7675 | 81292 | 90539420 |
| Acute kidney injury | 65.37 | 24.40 | 106 | 7629 | 320281 | 90300431 |
| Neutropenic sepsis | 57.59 | 24.40 | 29 | 7706 | 18101 | 90602611 |
| Toxic epidermal necrolysis | 56.54 | 24.40 | 35 | 7700 | 32493 | 90588219 |
| Jaundice | 51.53 | 24.40 | 33 | 7702 | 32484 | 90588228 |
| Lip swelling | 46.39 | 24.40 | 33 | 7702 | 38577 | 90582135 |
| Hiccups | 46.20 | 24.40 | 15 | 7720 | 3011 | 90617701 |
| Swollen tongue | 45.59 | 24.40 | 35 | 7700 | 45921 | 90574791 |
| Drug level decreased | 44.49 | 24.40 | 20 | 7715 | 9710 | 90611002 |
| Dermatitis allergic | 44.40 | 24.40 | 24 | 7711 | 17303 | 90603409 |
| Hypokalaemia | 43.89 | 24.40 | 55 | 7680 | 131061 | 90489651 |
| Sepsis | 42.89 | 24.40 | 64 | 7671 | 179750 | 90440962 |
| Eczema herpeticum | 40.28 | 24.40 | 8 | 7727 | 217 | 90620495 |
| Vascular device infection | 37.61 | 24.40 | 19 | 7716 | 11933 | 90608779 |
| Ejection fraction decreased | 37.58 | 24.40 | 25 | 7710 | 26228 | 90594484 |
| Rash erythematous | 36.88 | 24.40 | 36 | 7699 | 65068 | 90555644 |
| Perforation | 35.03 | 24.40 | 11 | 7724 | 1983 | 90618729 |
| Poor peripheral circulation | 34.59 | 24.40 | 13 | 7722 | 4012 | 90616700 |
| Mycobacterium marinum infection | 32.21 | 24.40 | 7 | 7728 | 297 | 90620415 |
| Anterior interosseous syndrome | 30.70 | 24.40 | 4 | 7731 | 4 | 90620708 |
| Clostridium difficile infection | 30.36 | 24.40 | 25 | 7710 | 36220 | 90584492 |
| Subclavian vein thrombosis | 30.33 | 24.40 | 10 | 7725 | 2106 | 90618606 |
| Diarrhoea | 29.77 | 24.40 | 158 | 7577 | 939032 | 89681680 |
| Rash | 29.50 | 24.40 | 140 | 7595 | 795960 | 89824752 |
| Epidermal necrosis | 29.25 | 24.40 | 10 | 7725 | 2351 | 90618361 |
| Polyhydramnios | 28.66 | 24.40 | 10 | 7725 | 2498 | 90618214 |
| Liver function test abnormal | 28.58 | 24.40 | 28 | 7707 | 50817 | 90569895 |
| Toxic shock syndrome | 28.07 | 24.40 | 8 | 7727 | 1036 | 90619676 |
| Vulvovaginal inflammation | 27.67 | 24.40 | 8 | 7727 | 1090 | 90619622 |
| Acute haemorrhagic oedema of infancy | 27.04 | 24.40 | 4 | 7731 | 16 | 90620696 |
| Depressed mood | 27.01 | 24.40 | 27 | 7708 | 50195 | 90570517 |
| Hepatic failure | 26.39 | 24.40 | 24 | 7711 | 39704 | 90581008 |
| Neuropathy peripheral | 26.08 | 24.40 | 44 | 7691 | 136926 | 90483786 |
| Strawberry tongue | 25.42 | 24.40 | 4 | 7731 | 26 | 90620686 |
| Pancytopenia | 24.73 | 24.40 | 40 | 7695 | 120223 | 90500489 |
| MedDRA adverse event term | Likelihood ratio | Likelihood ratio threshold | Patients taking drug having adverse event | Patients taking drug not having adverse event | Patients not taking drug having adverse event | Patients not taking drug not having adverse event |
|---|---|---|---|---|---|---|
| Metabolic acidosis | 209.29 | 20.24 | 113 | 5640 | 51745 | 42563837 |
| Pyroglutamic acidosis | 191.66 | 20.24 | 39 | 5714 | 746 | 42614836 |
| Drug interaction | 172.51 | 20.24 | 195 | 5558 | 266804 | 42348778 |
| Immunosuppressant drug level decreased | 109.62 | 20.24 | 29 | 5724 | 1795 | 42613787 |
| Pyroglutamate increased | 97.02 | 20.24 | 19 | 5734 | 296 | 42615286 |
| Drug reaction with eosinophilia and systemic symptoms | 82.69 | 20.24 | 58 | 5695 | 42017 | 42573565 |
| Drug level decreased | 80.47 | 20.24 | 35 | 5718 | 9942 | 42605640 |
| Stevens-Johnson syndrome | 56.62 | 20.24 | 36 | 5717 | 22142 | 42593440 |
| Acute kidney injury | 46.44 | 20.24 | 131 | 5622 | 367206 | 42248376 |
| Heart transplant rejection | 36.94 | 20.24 | 12 | 5741 | 1522 | 42614060 |
| Lip swelling | 36.77 | 20.24 | 26 | 5727 | 19027 | 42596555 |
| Genitalia external ambiguous | 36.11 | 20.24 | 8 | 5745 | 232 | 42615350 |
| Cellulitis | 36.08 | 20.24 | 43 | 5710 | 61542 | 42554040 |
| Congenital bladder anomaly | 34.83 | 20.24 | 8 | 5745 | 274 | 42615308 |
| Kounis syndrome | 34.45 | 20.24 | 14 | 5739 | 3354 | 42612228 |
| Staphylococcal bacteraemia | 33.32 | 20.24 | 20 | 5733 | 11101 | 42604481 |
| Foetal hypokinesia | 32.25 | 20.24 | 8 | 5745 | 382 | 42615200 |
| Transplant rejection | 32.06 | 20.24 | 21 | 5732 | 13567 | 42602015 |
| Neonatal respiratory depression | 30.83 | 20.24 | 8 | 5745 | 458 | 42615124 |
| Osteomyelitis salmonella | 29.55 | 20.24 | 5 | 5748 | 32 | 42615550 |
| Penile exfoliation | 29.26 | 20.24 | 6 | 5747 | 119 | 42615463 |
| Skin ulcer | 27.97 | 20.24 | 25 | 5728 | 25576 | 42590006 |
| Essential thrombocythaemia | 27.15 | 20.24 | 6 | 5747 | 172 | 42615410 |
| Acute encephalitis with refractory, repetitive partial seizures | 27.14 | 20.24 | 5 | 5748 | 55 | 42615527 |
| Inhibitory drug interaction | 27.03 | 20.24 | 10 | 5743 | 1864 | 42613718 |
| Blister | 26.44 | 20.24 | 25 | 5728 | 27465 | 42588117 |
| Rash | 25.82 | 20.24 | 89 | 5664 | 276865 | 42338717 |
| Liver injury | 25.61 | 20.24 | 21 | 5732 | 19127 | 42596455 |
| Drug level below therapeutic | 25.58 | 20.24 | 14 | 5739 | 6531 | 42609051 |
| Type IV hypersensitivity reaction | 24.48 | 20.24 | 10 | 5743 | 2427 | 42613155 |
| Angioedema | 23.79 | 20.24 | 29 | 5724 | 42448 | 42573134 |
| Tubulointerstitial nephritis | 23.55 | 20.24 | 25 | 5728 | 31523 | 42584059 |
| Gastric ulcer | 20.27 | 20.24 | 18 | 5735 | 18244 | 42597338 |
| MedDRA adverse event term | Likelihood ratio | Likelihood ratio threshold | Patients taking drug having adverse event | Patients taking drug not having adverse event | Patients not taking drug having adverse event | Patients not taking drug not having adverse event |
|---|---|---|---|---|---|---|
| Metabolic acidosis | 702.05 | 18.88 | 307 | 13066 | 99437 | 110476489 |
| Pyroglutamic acidosis | 440.28 | 18.88 | 90 | 13283 | 1978 | 110573948 |
| Drug interaction | 432.02 | 18.88 | 406 | 12967 | 499777 | 110076149 |
| Pyroglutamate increased | 203.21 | 18.88 | 39 | 13334 | 611 | 110575315 |
| Drug level decreased | 149.51 | 18.88 | 63 | 13310 | 18485 | 110557441 |
| Cellulitis | 133.04 | 18.88 | 115 | 13258 | 125901 | 110450025 |
| Immunosuppressant drug level decreased | 105.21 | 18.88 | 30 | 13343 | 2741 | 110573185 |
| Acute kidney injury | 99.89 | 18.88 | 230 | 13143 | 635200 | 109940726 |
| Lip swelling | 80.86 | 18.88 | 59 | 13314 | 50608 | 110525318 |
| Drug reaction with eosinophilia and systemic symptoms | 78.75 | 18.88 | 71 | 13302 | 82024 | 110493902 |
| Swelling face | 77.27 | 18.88 | 74 | 13299 | 92247 | 110483679 |
| Stevens-Johnson syndrome | 66.76 | 18.88 | 51 | 13322 | 46850 | 110529076 |
| Drug level below therapeutic | 57.09 | 18.88 | 28 | 13345 | 11645 | 110564281 |
| Jaundice | 56.34 | 18.88 | 51 | 13322 | 59185 | 110516741 |
| Rash | 53.29 | 18.88 | 218 | 13155 | 820746 | 109755180 |
| Dermatitis allergic | 53.17 | 18.88 | 33 | 13340 | 21691 | 110554235 |
| Swollen tongue | 51.66 | 18.88 | 49 | 13324 | 60313 | 110515613 |
| Clostridium difficile infection | 49.81 | 18.88 | 45 | 13328 | 52084 | 110523842 |
| Neutropenic sepsis | 49.49 | 18.88 | 36 | 13337 | 30710 | 110545216 |
| Toxic epidermal necrolysis | 48.45 | 18.88 | 46 | 13327 | 56681 | 110519245 |
| Angioedema | 47.40 | 18.88 | 59 | 13314 | 98441 | 110477485 |
| Rash erythematous | 44.24 | 18.88 | 52 | 13321 | 81780 | 110494146 |
| Liver function test abnormal | 37.58 | 18.88 | 44 | 13329 | 68906 | 110507020 |
| Tubulointerstitial nephritis | 37.10 | 18.88 | 39 | 13334 | 54245 | 110521681 |
| Mouth swelling | 37.04 | 18.88 | 18 | 13355 | 7336 | 110568590 |
| Skin ulcer | 37.01 | 18.88 | 42 | 13331 | 63603 | 110512323 |
| Heart transplant rejection | 34.98 | 18.88 | 12 | 13361 | 2009 | 110573917 |
| Hypokalaemia | 32.97 | 18.88 | 70 | 13303 | 182378 | 110393548 |
| Perforation | 32.31 | 18.88 | 11 | 13362 | 1799 | 110574127 |
| Eczema herpeticum | 31.37 | 18.88 | 8 | 13365 | 478 | 110575448 |
| Skin exfoliation | 30.71 | 18.88 | 45 | 13328 | 87606 | 110488320 |
| Vascular device infection | 30.42 | 18.88 | 21 | 13352 | 16491 | 110559435 |
| Penile exfoliation | 30.26 | 18.88 | 6 | 13367 | 112 | 110575814 |
| Poor peripheral circulation | 29.68 | 18.88 | 13 | 13360 | 4184 | 110571742 |
| Acidosis | 28.80 | 18.88 | 23 | 13350 | 22508 | 110553418 |
| Kounis syndrome | 28.34 | 18.88 | 14 | 13359 | 5911 | 110570015 |
| Osteomyelitis salmonella | 28.31 | 18.88 | 5 | 13368 | 48 | 110575878 |
| Staphylococcal bacteraemia | 27.90 | 18.88 | 20 | 13353 | 16668 | 110559258 |
| Polyhydramnios | 27.80 | 18.88 | 10 | 13363 | 1923 | 110574003 |
| Chromaturia | 27.36 | 18.88 | 25 | 13348 | 29335 | 110546591 |
| Epidermal necrosis | 26.72 | 18.88 | 11 | 13362 | 3039 | 110572887 |
| Anion gap increased | 26.08 | 18.88 | 12 | 13361 | 4332 | 110571594 |
| Infusion related reaction | 25.96 | 18.88 | 7 | 13366 | 381155 | 110194771 |
| Sinusitis | 25.47 | 18.88 | 3 | 13370 | 296685 | 110279241 |
| Type IV hypersensitivity reaction | 25.18 | 18.88 | 13 | 13360 | 6020 | 110569906 |
| Transplant rejection | 25.03 | 18.88 | 22 | 13351 | 24545 | 110551381 |
| Congenital bowing of long bones | 24.92 | 18.88 | 4 | 13369 | 20 | 110575906 |
| Anterior interosseous syndrome | 24.30 | 18.88 | 4 | 13369 | 24 | 110575902 |
| Subclavian vein thrombosis | 24.09 | 18.88 | 10 | 13363 | 2822 | 110573104 |
| Strawberry tongue | 24.03 | 18.88 | 4 | 13369 | 26 | 110575900 |
| Pharyngeal swelling | 23.83 | 18.88 | 16 | 13357 | 12016 | 110563910 |
| Ejection fraction decreased | 23.80 | 18.88 | 27 | 13346 | 40853 | 110535073 |
| Sepsis | 23.60 | 18.88 | 90 | 13283 | 327256 | 110248670 |
| Mycobacterium marinum infection | 23.38 | 18.88 | 7 | 13366 | 758 | 110575168 |
| Erythrodermic atopic dermatitis | 23.30 | 18.88 | 4 | 13369 | 32 | 110575894 |
| Anaphylactic reaction | 23.17 | 18.88 | 46 | 13327 | 114254 | 110461672 |
| Essential thrombocythaemia | 22.86 | 18.88 | 6 | 13367 | 402 | 110575524 |
| Dermatitis bullous | 22.63 | 18.88 | 18 | 13355 | 17511 | 110558415 |
| Toxic shock syndrome | 22.37 | 18.88 | 8 | 13365 | 1512 | 110574414 |
| Kussmaul respiration | 22.09 | 18.88 | 6 | 13367 | 458 | 110575468 |
| Pustule | 22.04 | 18.88 | 10 | 13363 | 3494 | 110572432 |
| Acute encephalitis with refractory, repetitive partial seizures | 21.83 | 18.88 | 4 | 13369 | 48 | 110575878 |
| Labelled drug-drug interaction medication error | 21.73 | 18.88 | 22 | 13351 | 29280 | 110546646 |
| Acute haemorrhagic oedema of infancy | 21.68 | 18.88 | 4 | 13369 | 50 | 110575876 |
| Skin reaction | 21.68 | 18.88 | 19 | 13354 | 21125 | 110554801 |
| Angiodermatitis | 21.66 | 18.88 | 5 | 13368 | 196 | 110575730 |
| Gait disturbance | 21.16 | 18.88 | 4 | 13369 | 278204 | 110297722 |
| Gastric ulcer | 21.00 | 18.88 | 25 | 13348 | 39802 | 110536124 |
| Repetitive strain injury | 20.94 | 18.88 | 5 | 13368 | 227 | 110575699 |
| Glutathione synthetase deficiency | 20.76 | 18.88 | 4 | 13369 | 64 | 110575862 |
| Lymphoedema | 20.72 | 18.88 | 16 | 13357 | 14913 | 110561013 |
| Hiccups | 20.55 | 18.88 | 15 | 13358 | 12854 | 110563072 |
| Dermatitis exfoliative generalised | 20.32 | 18.88 | 14 | 13359 | 10958 | 110564968 |
| Rash macular | 19.94 | 18.88 | 24 | 13349 | 38662 | 110537264 |
| Hepatic enzyme increased | 19.85 | 18.88 | 7 | 13366 | 320885 | 110255041 |
| Malaise | 19.82 | 18.88 | 144 | 13229 | 671675 | 109904251 |
| Completed suicide | 19.50 | 18.88 | 3 | 13370 | 242378 | 110333548 |
| Reperfusion arrhythmia | 19.44 | 18.88 | 5 | 13368 | 309 | 110575617 |
| Vulvovaginal inflammation | 19.25 | 18.88 | 6 | 13367 | 743 | 110575183 |
| Staphylococcal infection | 19.06 | 18.88 | 32 | 13341 | 69912 | 110506014 |
| Post inflammatory pigmentation change | 19.04 | 18.88 | 6 | 13367 | 771 | 110575155 |
| Catheter site hypersensitivity | 18.95 | 18.88 | 4 | 13369 | 103 | 110575823 |
None
| Source | Code | Description |
|---|---|---|
| ATC | J01CF05 | ANTIINFECTIVES FOR SYSTEMIC USE ANTIBACTERIALS FOR SYSTEMIC USE BETA-LACTAM ANTIBACTERIALS, PENICILLINS Beta-lactamase resistant penicillins |
| MeSH PA | D000890 | Anti-Infective Agents |
| MeSH PA | D000900 | Anti-Bacterial Agents |
| CHEBI has role | CHEBI:33282 | antibacterial agent |
| CHEBI has role | CHEBI:35441 | antiinfective agent |
| CHEBI has role | CHEBI:36047 | antibacterial drug |
None
None
None
| Dissociation level | Dissociation constant | Type (acidic/basic) |
|---|---|---|
| pKa1 | 2.76 | acidic |
None
None
| Target | Class | Pharos | UniProt | Action | Type | Activity value (-log[M]) | Mechanism action | Bioact source | MoA source |
|---|---|---|---|---|---|---|---|---|---|
| Androgen receptor | Nuclear hormone receptor | IC50 | 6.25 | WOMBAT-PK | |||||
| Matrix metalloproteinase-9 | Enzyme | IC50 | 4.19 | WOMBAT-PK | |||||
| Penicillin-binding protein 1A | Enzyme | WOMBAT-PK |
| ID | Source |
|---|---|
| N0000167002 | NUI |
| D01249 | KEGG_DRUG |
| C0016267 | UMLSCUI |
| CHEBI:5098 | CHEBI |
| CHEMBL222645 | ChEMBL_ID |
| D005436 | MESH_DESCRIPTOR_UI |
| DB00301 | DRUGBANK_ID |
| 21319 | PUBCHEM_CID |
| 235750 | RXNORM |
| 003516 | NDDF |
| 003517 | NDDF |
| 387544009 | SNOMEDCT_US |
| 426208000 | SNOMEDCT_US |
| 96067005 | SNOMEDCT_US |
| 10910 | IUPHAR_LIGAND_ID |
| 2308 | INN_ID |
| 43B2M34G2V | UNII |
None