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| Stem definition | Drug id | CAS RN |
|---|---|---|
| 165 | 61-78-9 |
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| Property | Description | Value | Unit | Confidence | Similarity |
|---|---|---|---|---|---|
| azlogd74 | LogD at pH 7.4 | -2.440 | High | 1 | |
| caco2-efflux | Caco-2 efflux ratio (BA/AB) | 0.745 | High | 1 | |
| caco2-intrinsic-papp | Caco-2 intrinsic apparent permeability | 0.859 | 10^-6 cm/s | High | 1 |
| dh-clint | Dog hepatocyte intrinsic clearance | 1.419 | uL/min/10^6 cells | High | 1 |
| dppb | Dog plasma protein binding (% unbound) | 63.900 | % | High | 1 |
| fcs-ppb | Fetal calf serum protein binding (% unbound) | 78.330 | % | High | 1 |
| herg | hERG pIC50 | 4.347 | pIC50 | High | 1 |
| hh-clint | Human hepatocyte intrinsic clearance | 1.710 | uL/min/10^6 cells | High | 1 |
| hlm-clint | Human liver microsomal intrinsic clearance | 3.083 | uL/min/mg protein | High | 1 |
| hppb | Human plasma protein binding (% unbound) | 72.870 | % | High | 1 |
| kinase-safety-class | ACVR2A,ACVR2B,ALK,AURKA,AXL,BRAF,BTK,CAMK2B,CAMK2D,CDK4,CDK5,CDK9,DDR1,DYRK1B,EGFR,EIF2AK3,EPHB4,ERBB2,FLT3,GRK2,GRK3,GSK3B,IKBKB,ITK,JAK1,JAK2,JAK3,KIT,MAP2K6,MAP3K14,MAP3K21,MAP3K7,MAPK1,MAPK12,MAPK14,MAPK7,MAPK8,MAPK9,MAPKAPK2,MTOR,NTRK2,PDK1,PDK2,PDK4,PDPK1,PIK3CB,PIM2,PLK1,PRKCD,PRKDC,SIK2,SIK3,STK33,SYK,TEK,TGFBR1,TTK,ULK1,ZAP70 | 59 | |||
| kinase-selectivity-class | ACVR2A,ACVR2B,AURKA,AURKB,AXL,BRAF,CAMK2D,CDK4,CDK9,DYRK1B,EIF2AK3,EPHB4,GRK2,GRK3,MAP2K6,MAPK7,MAPK8,MARK4,PIK3CD,SGK1,SIK2,SIK3,STK33,TEK,TGFBR1,TTK,ULK1,ULK2 | 28 | |||
| mdck-mdr1-efflux | MDCK-MDR1 efflux ratio | 0.480 | High | 1 | |
| mh-clint | Mouse hepatocyte intrinsic clearance | 4.178 | High | 1 | |
| mppb | Mouse plasma protein binding (% unbound) | 91.460 | High | 1 | |
| nih-mdck-mdr1-efflux | NIH MDCK-MDR1 efflux ratio | 0.679 | High | 1 | |
| pfas-class | PFAS structural alert (1 = True, 0 = False) | 0 | |||
| pppb | Pig plasma protein binding (% unbound) | 61.590 | % | High | 1 |
| rh-clint | Rat hepatocyte intrinsic clearance | 2.223 | uL/min/10^6 cells | High | 1 |
| rh-fuinc | Rat hepatocyte fraction unbound in incubation | 90.260 | % | High | 1 |
| rppb | Rat plasma protein binding (% unbound) | 67.120 | % | High | 1 |
| solubility-dd | Solubility at pH 7.4 in DMSO | 933.254 | uM | High | 1 |
| Date | Agency | Company | Orphan |
|---|---|---|---|
| Dec. 30, 1944 | FDA | MERCK |
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| Source | Code | Description |
|---|---|---|
| ATC | V04CH30 | VARIOUS DIAGNOSTIC AGENTS OTHER DIAGNOSTIC AGENTS Tests for renal function and ureteral injuries |
| MeSH PA | D007202 | Indicators and Reagents |
| CHEBI has role | CHEBI:83056 | <em>Daphnia magna</em> metabolite |
| Disease | Relation | SNOMED_ID | DOID |
|---|---|---|---|
| Decreased cardiac function | contraindication | 43650005 | |
| Decompensated cardiac failure | contraindication | 195111005 |
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| Dissociation level | Dissociation constant | Type (acidic/basic) |
|---|---|---|
| pKa1 | 3.84 | acidic |
| pKa2 | 12.82 | acidic |
| pKa3 | 2.76 | Basic |
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| Target | Class | Pharos | UniProt | Action | Type | Activity value (-log[M]) | Mechanism action | Bioact source | MoA source |
|---|---|---|---|---|---|---|---|---|---|
| Solute carrier family 22 member 6 | Transporter | Ki | 5.22 | CHEMBL | |||||
| Solute carrier family 22 member 6 | Transporter | Ki | 5.03 | CHEMBL |
| ID | Source |
|---|---|
| N0000011185 | NUI |
| D06890 | KEGG_DRUG |
| 203194 | RXNORM |
| C0030123 | UMLSCUI |
| CHEBI:104011 | CHEBI |
| ZWD | PDB_CHEM_ID |
| CHEMBL463 | ChEMBL_ID |
| DB00345 | DRUGBANK_ID |
| CHEMBL1200365 | ChEMBL_ID |
| 2148 | PUBCHEM_CID |
| 4810 | IUPHAR_LIGAND_ID |
| 94-16-6 | SECONDARY_CAS_RN |
| Y79XT83BJ9 | UNII |
| 4171 | MMSL |
| 6418 | MMSL |
| d04085 | MMSL |
| D010130 | MESH_DESCRIPTOR_UI |
| 4017967 | VANDF |
| 4019605 | VANDF |
| 002340 | NDDF |
| 004885 | NDDF |
| 43462003 | SNOMEDCT_US |
| 48618003 | SNOMEDCT_US |
| 786262001 | SNOMEDCT_US |
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