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| Stem definition | Drug id | CAS RN |
|---|---|---|
| 1533 | 50-21-5 |
None
None
| Property | Description | Value | Unit | Confidence | Similarity |
|---|---|---|---|---|---|
| azlogd74 | LogD at pH 7.4 | -5.997 | High | 1 | |
| caco2-efflux | Caco-2 efflux ratio (BA/AB) | 0.120 | High | 1 | |
| caco2-intrinsic-papp | Caco-2 intrinsic apparent permeability | 0.282 | 10^-6 cm/s | High | 1 |
| dh-clint | Dog hepatocyte intrinsic clearance | 0.813 | uL/min/10^6 cells | High | 1 |
| dppb | Dog plasma protein binding (% unbound) | 80.900 | % | High | 1 |
| fcs-ppb | Fetal calf serum protein binding (% unbound) | 96.910 | % | High | 1 |
| herg | hERG pIC50 | 4.051 | pIC50 | High | 1 |
| hh-clint | Human hepatocyte intrinsic clearance | 3.105 | uL/min/10^6 cells | High | 1 |
| hlm-clint | Human liver microsomal intrinsic clearance | 3.864 | uL/min/mg protein | High | 1 |
| hppb | Human plasma protein binding (% unbound) | 83.460 | % | High | 1 |
| kinase-safety-class | ACVR2A,ACVR2B,ACVRL1,ALK,AURKA,AXL,BRAF,BTK,CAMK2B,CAMK2D,CDK4,CDK5,CDK9,DDR1,DYRK1B,EGFR,EIF2AK3,EPHB4,ERBB2,FLT3,GRK2,GSK3B,ITK,JAK1,JAK2,JAK3,MAP2K6,MAP3K14,MAP3K21,MAP3K7,MAPK10,MAPK7,MAPKAPK2,MTOR,NTRK2,PDK1,PDK2,PDK4,PIK3CB,PIK3CD,PIK3CG,PIM2,PRKCD,PRKDC,SIK2,SIK3,STK33,SYK,TEK,TGFBR1,TTK | 51 | |||
| kinase-selectivity-class | ACVR2B,ACVRL1,AXL,BMX,BRAF,CDK9,DYRK1B,EIF2AK3,EPHB4,GRK2,MAP2K6,MAP3K14,MAPK7,PIK3CD,PIK3CG,PRKDC,STK33,SYK,TEK,TGFBR1 | 20 | |||
| mdck-mdr1-efflux | MDCK-MDR1 efflux ratio | 0.122 | High | 1 | |
| mh-clint | Mouse hepatocyte intrinsic clearance | 0.216 | High | 1 | |
| mppb | Mouse plasma protein binding (% unbound) | 99.660 | High | 1 | |
| nih-mdck-mdr1-efflux | NIH MDCK-MDR1 efflux ratio | 0.041 | High | 1 | |
| pfas-class | PFAS structural alert (1 = True, 0 = False) | 0 | |||
| pppb | Pig plasma protein binding (% unbound) | 88.980 | % | High | 1 |
| rh-clint | Rat hepatocyte intrinsic clearance | 1.096 | uL/min/10^6 cells | High | 1 |
| rh-fuinc | Rat hepatocyte fraction unbound in incubation | 97.520 | % | High | 1 |
| rppb | Rat plasma protein binding (% unbound) | 98.810 | % | High | 1 |
| solubility-dd | Solubility at pH 7.4 in DMSO | 803.526 | uM | High | 1 |
| Date | Agency | Company | Orphan |
|---|---|---|---|
| None | FDA |
| 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 |
|---|---|---|---|---|---|---|
| Joint dislocation | 160.96 | 15.90 | 99 | 15699 | 44483 | 90568166 |
| Seronegative arthritis | 152.87 | 15.90 | 71 | 15727 | 18163 | 90594486 |
| Prescribed underdose | 127.07 | 15.90 | 105 | 15693 | 74914 | 90537735 |
| Joint stiffness | 115.33 | 15.90 | 101 | 15697 | 77941 | 90534708 |
| Wound infection | 101.08 | 15.90 | 108 | 15690 | 106294 | 90506355 |
| Walking aid user | 96.51 | 15.90 | 66 | 15732 | 35440 | 90577209 |
| Retinitis | 94.05 | 15.90 | 67 | 15731 | 38391 | 90574258 |
| Osteoporosis | 93.48 | 15.90 | 99 | 15699 | 96432 | 90516217 |
| Lupus vulgaris | 93.29 | 15.90 | 71 | 15727 | 44988 | 90567661 |
| Visual impairment | 93.06 | 15.90 | 115 | 15683 | 132250 | 90480399 |
| Upper respiratory tract infection | 92.66 | 15.90 | 113 | 15685 | 128205 | 90484444 |
| Laryngitis | 85.83 | 15.90 | 71 | 15727 | 50682 | 90561967 |
| Lupus-like syndrome | 84.00 | 15.90 | 69 | 15729 | 48777 | 90563872 |
| Road traffic accident | 79.68 | 15.90 | 96 | 15702 | 107530 | 90505119 |
| Sciatica | 75.98 | 15.90 | 91 | 15707 | 101291 | 90511358 |
| Type 2 diabetes mellitus | 73.41 | 15.90 | 129 | 15669 | 203115 | 90409534 |
| Psoriasis | 72.79 | 15.90 | 108 | 15690 | 147646 | 90465003 |
| Hypercholesterolaemia | 66.65 | 15.90 | 85 | 15713 | 100807 | 90511842 |
| Joint range of motion decreased | 66.59 | 15.90 | 99 | 15699 | 135544 | 90477105 |
| Anti-cyclic citrullinated peptide antibody | 65.58 | 15.90 | 47 | 15751 | 27174 | 90585475 |
| Broncholithiasis | 64.00 | 15.90 | 14 | 15784 | 293 | 90612356 |
| Lymph node calcification | 60.66 | 15.90 | 14 | 15784 | 376 | 90612273 |
| Liver function test increased | 60.04 | 15.90 | 74 | 15724 | 84781 | 90527868 |
| Adjustment disorder with depressed mood | 54.55 | 15.90 | 58 | 15740 | 56695 | 90555954 |
| Hepatic cirrhosis | 54.45 | 15.90 | 61 | 15737 | 63192 | 90549457 |
| Foot deformity | 53.89 | 15.90 | 59 | 15739 | 59592 | 90553057 |
| Osteoarthritis | 51.90 | 15.90 | 109 | 15689 | 195621 | 90417028 |
| Dislocation of vertebra | 51.68 | 15.90 | 56 | 15742 | 55912 | 90556737 |
| Hip arthroplasty | 51.58 | 15.90 | 65 | 15733 | 76143 | 90536506 |
| Spondylitis | 49.90 | 15.90 | 31 | 15767 | 14147 | 90598502 |
| Disability | 48.97 | 15.90 | 47 | 15751 | 40698 | 90571951 |
| Prescribed overdose | 48.97 | 15.90 | 72 | 15726 | 97553 | 90515096 |
| Spinal fusion surgery | 48.74 | 15.90 | 29 | 15769 | 12254 | 90600395 |
| Lower limb fracture | 47.49 | 15.90 | 66 | 15732 | 84947 | 90527702 |
| Red blood cell sedimentation rate increased | 47.46 | 15.90 | 65 | 15733 | 82530 | 90530119 |
| Knee arthroplasty | 47.10 | 15.90 | 65 | 15733 | 83117 | 90529532 |
| Exostosis | 47.04 | 15.90 | 52 | 15746 | 53082 | 90559567 |
| Bone erosion | 45.41 | 15.90 | 51 | 15747 | 52970 | 90559679 |
| Urticaria | 44.91 | 15.90 | 138 | 15660 | 312596 | 90300053 |
| Pulmonary fibrosis | 43.74 | 15.90 | 72 | 15726 | 107431 | 90505218 |
| Deep vein thrombosis postoperative | 42.61 | 15.90 | 57 | 15741 | 70752 | 90541897 |
| Swollen joint count increased | 40.64 | 15.90 | 71 | 15727 | 111135 | 90501514 |
| Grip strength decreased | 40.39 | 15.90 | 64 | 15734 | 92512 | 90520137 |
| Irritable bowel syndrome | 39.04 | 15.90 | 101 | 15697 | 207347 | 90405302 |
| Drug ineffective | 37.25 | 15.90 | 121 | 15677 | 1384177 | 89228472 |
| Ear infection | 37.23 | 15.90 | 53 | 15745 | 69722 | 90542927 |
| Bronchial wall thickening | 37.19 | 15.90 | 14 | 15784 | 2117 | 90610532 |
| Autoimmune disorder | 36.19 | 15.90 | 55 | 15743 | 76689 | 90535960 |
| Wheezing | 35.98 | 15.90 | 107 | 15691 | 237973 | 90374676 |
| Lichen nitidus | 33.60 | 15.90 | 7 | 15791 | 115 | 90612534 |
| Oedema | 33.13 | 15.90 | 93 | 15705 | 200202 | 90412447 |
| Amnesia | 32.99 | 15.90 | 64 | 15734 | 108441 | 90504208 |
| Mobility decreased | 31.74 | 15.90 | 106 | 15692 | 250628 | 90362021 |
| Injury | 31.05 | 15.90 | 90 | 15708 | 197259 | 90415390 |
| Muscular weakness | 30.38 | 15.90 | 92 | 15706 | 206574 | 90406075 |
| Gait inability | 30.36 | 15.90 | 74 | 15724 | 146382 | 90466267 |
| Oedema peripheral | 29.99 | 15.90 | 106 | 15692 | 257809 | 90354840 |
| Weight decreased | 29.71 | 15.90 | 138 | 15660 | 379772 | 90232877 |
| Delirium | 28.66 | 15.90 | 59 | 15739 | 104300 | 90508349 |
| Weight increased | 28.52 | 15.90 | 146 | 15652 | 417781 | 90194868 |
| Drug-induced liver injury | 28.35 | 15.90 | 54 | 15744 | 90264 | 90522385 |
| Wound | 28.21 | 15.90 | 116 | 15682 | 302864 | 90309785 |
| Tachycardia | 27.85 | 15.90 | 75 | 15723 | 157598 | 90455051 |
| Memory impairment | 27.31 | 15.90 | 86 | 15712 | 197158 | 90415491 |
| Fibromyalgia | 26.81 | 15.90 | 88 | 15710 | 206181 | 90406468 |
| Psoriatic arthropathy | 24.97 | 15.90 | 92 | 15706 | 228243 | 90384406 |
| Hypoaesthesia | 23.72 | 15.90 | 113 | 15685 | 314097 | 90298552 |
| Rheumatic fever | 23.28 | 15.90 | 69 | 15729 | 153052 | 90459597 |
| Liver injury | 22.36 | 15.90 | 73 | 15725 | 170494 | 90442155 |
| Rheumatoid factor positive | 21.20 | 15.90 | 72 | 15726 | 171578 | 90441071 |
| Anaemia | 20.24 | 15.90 | 19 | 15779 | 352783 | 90259866 |
| Muscle injury | 19.16 | 15.90 | 71 | 15727 | 176583 | 90436066 |
| Impaired healing | 18.97 | 15.90 | 86 | 15712 | 234113 | 90378536 |
| Breast cancer stage III | 18.93 | 15.90 | 44 | 15754 | 84403 | 90528246 |
| Sexual abuse | 18.45 | 15.90 | 5 | 15793 | 261 | 90612388 |
| Drug interaction | 18.20 | 15.90 | 13 | 15785 | 276440 | 90336209 |
| C-reactive protein increased | 18.10 | 15.90 | 71 | 15727 | 181318 | 90431331 |
| Product use issue | 17.51 | 15.90 | 19 | 15779 | 329900 | 90282749 |
| Neutropenia | 16.99 | 15.90 | 9 | 15789 | 224895 | 90387754 |
| Soft tissue necrosis | 16.71 | 15.90 | 6 | 15792 | 794 | 90611855 |
| Acute kidney injury | 16.41 | 15.90 | 19 | 15779 | 320368 | 90292281 |
| Contraindicated product administered | 16.38 | 15.90 | 19 | 15779 | 320120 | 90292529 |
| Helicobacter infection | 15.97 | 15.90 | 80 | 15718 | 226770 | 90385879 |
| 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 |
|---|---|---|---|---|---|---|
| Choroiditis | 70.77 | 20.78 | 17 | 3026 | 1358 | 42616934 |
| Endophthalmitis | 59.18 | 20.78 | 19 | 3024 | 4414 | 42613878 |
| Visual acuity reduced | 45.26 | 20.78 | 23 | 3020 | 17527 | 42600765 |
| Intraocular pressure increased | 41.31 | 20.78 | 16 | 3027 | 6417 | 42611875 |
| Completed suicide | 35.68 | 20.78 | 39 | 3004 | 96426 | 42521866 |
| Condition aggravated | 33.99 | 20.78 | 64 | 2979 | 260690 | 42357602 |
| Eye pain | 31.77 | 20.78 | 18 | 3025 | 17012 | 42601280 |
| Psoriasis | 27.91 | 20.78 | 25 | 3018 | 48579 | 42569713 |
| Chondritis | 24.36 | 20.78 | 5 | 3038 | 193 | 42618099 |
| Testicular haemorrhage | 23.06 | 20.78 | 5 | 3038 | 252 | 42618040 |
| Toxicity to various agents | 21.29 | 20.78 | 49 | 2994 | 229087 | 42389205 |
| 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 |
|---|---|---|---|---|---|---|
| Broncholithiasis | 66.93 | 13.98 | 13 | 10536 | 279 | 110578471 |
| Lymph node calcification | 60.79 | 13.98 | 13 | 10536 | 456 | 110578294 |
| Choroiditis | 58.46 | 13.98 | 16 | 10533 | 1599 | 110577151 |
| Psoriasis | 45.13 | 13.98 | 61 | 10488 | 139932 | 110438818 |
| Completed suicide | 42.58 | 13.98 | 80 | 10469 | 242301 | 110336449 |
| Endophthalmitis | 39.27 | 13.98 | 18 | 10531 | 8169 | 110570581 |
| Lichen nitidus | 36.27 | 13.98 | 7 | 10542 | 145 | 110578605 |
| Bronchial wall thickening | 36.06 | 13.98 | 13 | 10536 | 3194 | 110575556 |
| Visual acuity reduced | 30.53 | 13.98 | 25 | 10524 | 32148 | 110546602 |
| Soft tissue necrosis | 30.42 | 13.98 | 9 | 10540 | 1189 | 110577561 |
| Eye pain | 28.10 | 13.98 | 29 | 10520 | 50070 | 110528680 |
| Intraocular pressure increased | 26.12 | 13.98 | 15 | 10534 | 10861 | 110567889 |
| Toxicity to various agents | 25.57 | 13.98 | 102 | 10447 | 480453 | 110098297 |
| Road traffic accident | 24.77 | 13.98 | 40 | 10509 | 107358 | 110471392 |
| Therapeutic reaction time decreased | 23.43 | 13.98 | 11 | 10538 | 5268 | 110573482 |
| Testicular haemorrhage | 21.69 | 13.98 | 5 | 10544 | 248 | 110578502 |
| Sciatica | 20.75 | 13.98 | 34 | 10515 | 92365 | 110486385 |
| Seronegative arthritis | 18.64 | 13.98 | 13 | 10536 | 13164 | 110565586 |
| Sleep disorder due to general medical condition, insomnia type | 17.45 | 13.98 | 34 | 10515 | 105609 | 110473141 |
| Fibromyalgia | 17.03 | 13.98 | 45 | 10504 | 170864 | 110407886 |
| Chondritis | 16.37 | 13.98 | 4 | 10545 | 255 | 110578495 |
| Pruritus | 16.32 | 13.98 | 103 | 10446 | 581457 | 109997293 |
| Post inflammatory pigmentation change | 16.13 | 13.98 | 5 | 10544 | 772 | 110577978 |
| Product distribution issue | 16.10 | 13.98 | 8 | 10541 | 4338 | 110574412 |
| Penile haemorrhage | 15.37 | 13.98 | 5 | 10544 | 903 | 110577847 |
| Product dose omission issue | 15.28 | 13.98 | 66 | 10483 | 321716 | 110257034 |
| Spinal fusion surgery | 15.26 | 13.98 | 10 | 10539 | 9146 | 110569604 |
| Groin infection | 14.56 | 13.98 | 5 | 10544 | 1065 | 110577685 |
| Osteoporosis | 14.33 | 13.98 | 28 | 10521 | 87124 | 110491626 |
| Type 2 diabetes mellitus | 14.08 | 13.98 | 43 | 10506 | 177189 | 110401561 |
None
| Source | Code | Description |
|---|---|---|
| ATC | G01AD01 | GENITO URINARY SYSTEM AND SEX HORMONES GYNECOLOGICAL ANTIINFECTIVES AND ANTISEPTICS ANTIINFECTIVES AND ANTISEPTICS, EXCL. COMBINATIONS WITH CORTICOSTEROIDS Organic acids |
| CHEBI has role | CHEBI:76971 | <em>Escherichia coli</em> metabolite |
| CHEBI has role | CHEBI:77746 | human metabolite |
| CHEBI has role | CHEBI:35480 | analgesic |
| Disease | Relation | SNOMED_ID | DOID |
|---|---|---|---|
| Itching of skin | indication | 418363000 |
None
None
| Dissociation level | Dissociation constant | Type (acidic/basic) |
|---|---|---|
| pKa1 | 3.95 | acidic |
| Formulation strength | Trade name | Applicant | Application number | Approval date | Type | Dose form | Route | Patent number | Patent expiration date | Patent use |
|---|---|---|---|---|---|---|---|---|---|---|
| 1%;1.8%;0.4% | PHEXX | EVOFEM INC | N208352 | May 22, 2020 | RX | GEL | VAGINAL | 10568855 | March 15, 2033 | PREVENTION OF PREGNANCY |
| 1%;1.8%;0.4% | PHEXX | EVOFEM INC | N208352 | May 22, 2020 | RX | GEL | VAGINAL | 11337989 | March 15, 2033 | PREVENTION OF PREGNANCY |
| 1%;1.8%;0.4% | PHEXX | EVOFEM INC | N208352 | May 22, 2020 | RX | GEL | VAGINAL | 11992472 | March 15, 2033 | PREVENTION OF PREGNANCY |
None
None
| ID | Source |
|---|---|
| 4018704 | VUID |
| N0000147012 | NUI |
| D00111 | KEGG_DRUG |
| 4018704 | VANDF |
| 4020226 | VANDF |
| C0064582 | UMLSCUI |
| CHEBI:28358 | CHEBI |
| LAC | PDB_CHEM_ID |
| CHEMBL1200559 | ChEMBL_ID |
| 612 | PUBCHEM_CID |
| DB04398 | DRUGBANK_ID |
| D019344 | MESH_DESCRIPTOR_UI |
| 114202 | RXNORM |
| 10698 | MMSL |
| 4952 | MMSL |
| 4953 | MMSL |
| 001956 | NDDF |
| 008589 | NDDF |
| 398659005 | SNOMEDCT_US |
| 77370004 | SNOMEDCT_US |
| 3B8D35Y7S4 | UNII |
| Product | Category | Ingredients | NDC | Form | Quantity | Route | Marketing | Label |
|---|---|---|---|---|---|---|---|---|
| Wart Removal | HUMAN OTC DRUG LABEL | 2 | 83575-002 | LIQUID | 17 mg | CUTANEOUS | OTC Monograph Drug | 12 sections |