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| Stem definition | Drug id | CAS RN |
|---|---|---|
| 1628 | 69-79-4 |
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| Property | Description | Value | Unit | Confidence | Similarity |
|---|---|---|---|---|---|
| azlogd74 | LogD at pH 7.4 | -1.293 | Moderate | 0.77 | |
| caco2-efflux | Caco-2 efflux ratio (BA/AB) | 2.612 | Moderate | 0.77 | |
| caco2-intrinsic-papp | Caco-2 intrinsic apparent permeability | 0.435 | 10^-6 cm/s | Moderate | 0.77 |
| dh-clint | Dog hepatocyte intrinsic clearance | 1.175 | uL/min/10^6 cells | Moderate | 0.77 |
| dppb | Dog plasma protein binding (% unbound) | 84.510 | % | Moderate | 0.77 |
| fcs-ppb | Fetal calf serum protein binding (% unbound) | 88.140 | % | Moderate | 0.77 |
| herg | hERG pIC50 | 3.906 | pIC50 | Moderate | 0.77 |
| hh-clint | Human hepatocyte intrinsic clearance | 0.773 | uL/min/10^6 cells | Moderate | 0.77 |
| hlm-clint | Human liver microsomal intrinsic clearance | 3.499 | uL/min/mg protein | Moderate | 0.77 |
| hppb | Human plasma protein binding (% unbound) | 77.660 | % | Moderate | 0.77 |
| kinase-safety-class | ACVR2A,ACVR2B,AURKA,AXL,BRAF,CAMK2D,CDK5,CDK9,DDR1,DYRK1B,EIF2AK3,ERBB2,GRK2,ITK,MAP2K6,MAP3K21,MAPK10,MAPK7,NTRK1,NTRK2,PDK2,PDK4,PIK3CD,PRKDC,SIK2,STK33,TEK | 27 | |||
| kinase-selectivity-class | ACVRL1,CHUK,MAP2K6,PDK1,PIK3CD,ZAP70 | 6 | |||
| mdck-mdr1-efflux | MDCK-MDR1 efflux ratio | 0.570 | Moderate | 0.77 | |
| mh-clint | Mouse hepatocyte intrinsic clearance | 0.714 | Moderate | 0.77 | |
| mppb | Mouse plasma protein binding (% unbound) | 89.640 | Moderate | 0.77 | |
| nih-mdck-mdr1-efflux | NIH MDCK-MDR1 efflux ratio | 0.624 | Moderate | 0.77 | |
| pfas-class | PFAS structural alert (1 = True, 0 = False) | 0 | |||
| pppb | Pig plasma protein binding (% unbound) | 92.580 | % | Moderate | 0.77 |
| rh-clint | Rat hepatocyte intrinsic clearance | 3.020 | uL/min/10^6 cells | Moderate | 0.77 |
| rh-fuinc | Rat hepatocyte fraction unbound in incubation | 94.270 | % | Moderate | 0.77 |
| rppb | Rat plasma protein binding (% unbound) | 87.220 | % | Moderate | 0.77 |
| solubility-dd | Solubility at pH 7.4 in DMSO | 907.821 | uM | Moderate | 0.77 |
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| 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 |
|---|---|---|---|---|---|---|
| Appendicolith | 202.50 | 182.37 | 69 | 4324 | 13387 | 42603555 |
| Myasthenia gravis | 201.52 | 182.37 | 72 | 4321 | 16065 | 42600877 |
| Hyperphosphataemia | 189.10 | 182.37 | 65 | 4328 | 12939 | 42604003 |
| 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 |
|---|---|---|---|---|---|---|
| Appendicolith | 262.62 | 156.98 | 69 | 4380 | 14186 | 110570664 |
| Myasthenia gravis | 247.77 | 156.98 | 72 | 4377 | 21439 | 110563411 |
| Hyperphosphataemia | 234.57 | 156.98 | 65 | 4384 | 16316 | 110568534 |
| Blood phosphorus increased | 216.42 | 156.98 | 61 | 4388 | 16279 | 110568571 |
| Appendicitis | 215.47 | 156.98 | 69 | 4380 | 28395 | 110556455 |
| Ventricular fibrillation | 186.54 | 156.98 | 68 | 4381 | 41245 | 110543605 |
| Hypophosphataemia | 185.46 | 156.98 | 64 | 4385 | 33118 | 110551732 |
| Neuralgia | 172.39 | 156.98 | 67 | 4382 | 48411 | 110536439 |
| Stress | 171.84 | 156.98 | 84 | 4365 | 105264 | 110479586 |
| Bacterial infection | 168.58 | 156.98 | 65 | 4384 | 45971 | 110538879 |
| Analgesic therapy | 167.03 | 156.98 | 42 | 4407 | 7242 | 110577608 |
| Drug therapy | 162.02 | 156.98 | 41 | 4408 | 7250 | 110577600 |
| Sleep disorder therapy | 161.03 | 156.98 | 41 | 4408 | 7430 | 110577420 |
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| Source | Code | Description |
|---|---|---|
| MeSH PA | D005421 | Flavoring Agents |
| MeSH PA | D005503 | Food Additives |
| MeSH PA | D013549 | Sweetening Agents |
| CHEBI has role | CHEBI:50505 | sweetening agent |
| CHEBI has role | CHEBI:75771 | mouse metabolite |
| CHEBI has role | CHEBI:75772 | <em>Saccharomyces cerevisiae </em> metabolite |
| CHEBI has role | CHEBI:76971 | <em>Escherichia coli</em> metabolite |
| CHEBI has role | CHEBI:77746 | human metabolite |
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| Dissociation level | Dissociation constant | Type (acidic/basic) |
|---|---|---|
| pKa1 | 12.33 | acidic |
| pKa2 | 13.14 | acidic |
| pKa3 | 13.68 | acidic |
| pKa4 | 13.99 | acidic |
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| ID | Source |
|---|---|
| 4018046 | VUID |
| N0000022443 | NUI |
| D00044 | KEGG_DRUG |
| 4018046 | VANDF |
| C0024658 | UMLSCUI |
| CHEBI:17306 | CHEBI |
| MAL | PDB_CHEM_ID |
| CHEMBL1908365 | ChEMBL_ID |
| DB03323 | DRUGBANK_ID |
| D008320 | MESH_DESCRIPTOR_UI |
| 439186 | PUBCHEM_CID |
| 1311261 | RXNORM |
| 005153 | NDDF |
| 43431002 | SNOMEDCT_US |
| R4B6462NGR | UNII |
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