Details of the Drug

General Information of Drug (ID: DM7RXQ6)

Drug Name
androstenol
Synonyms
5alpha-Androst-16-en-3alpha-ol; Androstenol; 1153-51-1; Androst-16-en-3alpha-ol; 16,17-ANDROSTENE-3-OL; Androst-16-en-3-ol; 3alpha-Hydroxyandrost-16-ene; alpha-androstenol; UNII-48K9VAM062; (3alpha,5alpha)-Androst-16-en-3-ol; Androst-16-en-3-ol, (3alpha,5alpha)-; CHEMBL142348; CHEBI:40933; KRVXMNNRSSQZJP-PHFHYRSDSA-N; 48K9VAM062; Androst-16-en-3-ol, (3a,5a)-; androst-16-en-3-ol; 16,17-Androstene-3-Ol
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 274.4
Logarithm of the Partition Coefficient (xlogp) 5.3
Rotatable Bond Count (rotbonds) 0
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 1
Chemical Identifiers
Formula
C19H30O
IUPAC Name
(3R,5S,8R,9S,10S,13R,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
Canonical SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CC=C2)CC[C@@H]4[C@@]3(CC[C@H](C4)O)C
InChI
InChI=1S/C19H30O/c1-18-9-3-4-16(18)15-6-5-13-12-14(20)7-11-19(13,2)17(15)8-10-18/h3,9,13-17,20H,4-8,10-12H2,1-2H3/t13-,14+,15-,16-,17-,18-,19-/m0/s1
InChIKey
KRVXMNNRSSQZJP-PHFHYRSDSA-N
Cross-matching ID
PubChem CID
101989
ChEBI ID
CHEMBL40933
CAS Number
1153-51-1
UNII
48K9VAM062
DrugBank ID
DB01889
TTD ID
D08XML
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug
Drug Pharmacogenomic Perturbation (DPP)NEW Click to Jump to the Detailed DPP Information of This Drug
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Orphan nuclear receptor NR1I3 (NR1I3) TTRANFM NR1I3_HUMAN Antagonist [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 2761).
2 Androstane metabolites bind to and deactivate the nuclear receptor CAR-beta. Nature. 1998 Oct 8;395(6702):612-5.