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| Stem definition | Drug id | CAS RN |
|---|---|---|
| gabamimetic agents | 1263 | 924-49-2 |
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| Property | Description | Value | Unit | Confidence | Similarity |
|---|---|---|---|---|---|
| azlogd74 | LogD at pH 7.4 | -2.217 | High | 1 | |
| caco2-efflux | Caco-2 efflux ratio (BA/AB) | 1.016 | High | 1 | |
| caco2-intrinsic-papp | Caco-2 intrinsic apparent permeability | 4.406 | 10^-6 cm/s | High | 1 |
| dh-clint | Dog hepatocyte intrinsic clearance | 0.632 | uL/min/10^6 cells | High | 1 |
| dppb | Dog plasma protein binding (% unbound) | 90.160 | % | High | 1 |
| fcs-ppb | Fetal calf serum protein binding (% unbound) | 62.240 | % | High | 1 |
| herg | hERG pIC50 | 5.769 | pIC50 | High | 1 |
| hh-clint | Human hepatocyte intrinsic clearance | 1.466 | uL/min/10^6 cells | High | 1 |
| hlm-clint | Human liver microsomal intrinsic clearance | 3.548 | uL/min/mg protein | High | 1 |
| hppb | Human plasma protein binding (% unbound) | 86.560 | % | High | 1 |
| kinase-safety-class | ACVR2A,ACVR2B,AXL,BRAF,BTK,CAMK2D,CDK4,CDK5,CDK9,DDR1,DYRK1B,EGFR,EIF2AK3,EPHB4,ERBB2,GRK2,IKBKB,ITK,JAK3,MAP2K6,MAP3K21,MAPK10,MAPK7,MAPKAPK2,NTRK1,NTRK2,PDK2,PDK4,PIK3CB,PIM2,PRKDC,SIK2,STK33,SYK,TEK,TGFBR1,ZAP70 | 37 | |||
| kinase-selectivity-class | AXL,CDK4,CDK9,CHUK,EIF2AK3,EPHB4,GRK2,MAP2K6,MAP3K14,TEK,TGFBR1 | 11 | |||
| mdck-mdr1-efflux | MDCK-MDR1 efflux ratio | 10.471 | High | 1 | |
| mh-clint | Mouse hepatocyte intrinsic clearance | 1.854 | High | 1 | |
| mppb | Mouse plasma protein binding (% unbound) | 95 | High | 1 | |
| nih-mdck-mdr1-efflux | NIH MDCK-MDR1 efflux ratio | 4.395 | High | 1 | |
| pfas-class | PFAS structural alert (1 = True, 0 = False) | 0 | |||
| pppb | Pig plasma protein binding (% unbound) | 89.530 | % | High | 1 |
| rh-clint | Rat hepatocyte intrinsic clearance | 2.570 | uL/min/10^6 cells | High | 1 |
| rh-fuinc | Rat hepatocyte fraction unbound in incubation | 78.720 | % | High | 1 |
| rppb | Rat plasma protein binding (% unbound) | 98.970 | % | High | 1 |
| solubility-dd | Solubility at pH 7.4 in DMSO | 774.462 | uM | High | 1 |
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| Source | Code | Description |
|---|---|---|
| CHEBI has role | CHEBI:25212 | metabolites |
| Disease | Relation | SNOMED_ID | DOID |
|---|---|---|---|
| Epilepsy | indication | 84757009 | DOID:1826 |
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| Dissociation level | Dissociation constant | Type (acidic/basic) |
|---|---|---|
| pKa1 | 3.58 | acidic |
| pKa2 | 13.99 | acidic |
| pKa3 | 9.66 | Basic |
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| ID | Source |
|---|---|
| D00174 | KEGG_DRUG |
| CHEBI:74821 | CHEBI |
| CHEMBL93515 | ChEMBL_ID |
| DB15985 | DRUGBANK_ID |
| 236512 | RXNORM |
| 006167 | NDDF |
| C0771792 | UMLSCUI |
| 2149 | PUBCHEM_CID |
| 1ZHM019FLD | UNII |
| 1ZHM019FLD | INXIGHT DRUGS |
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