Details of the Drug Metabolized by Drug-Metabolizing Enzyme (DME)

General Information of Drug (ID: DR0068)
Drug Name
BRN-3148038
Synonyms
Alilestrenol [INN-Spanish]; Allylestrenol; Allilestrenolo [DCIT]; Allylestrenolum [INN-Latin]; Allyloestrenol; Allyloestrenolum; Estrenol, allyl-; Gestanin; Gestanol; Gestanon; Gestanyn; Orageston; Organon; Turinal; allylestrenol; 17-(2-Propenyl)estr-4-en-17-ol; 17-Hydroxy-17-alpha-allyl-4-estrene; 17-allylestr-4-en-17-beta-ol; 17alpha-Allyl-4-destrene-17beta-ol; 17alpha-Allyl-4-estren-17beta-ol; 17alpha-Allyl-4-oestrene-17beta-ol; 17alpha-Allylestr-4-en-17beta-ol; 17alpha-Allylestrenol; 432-60-0; UNII-I47VB5DZ8O
Indication Schizophrenia [ICD11: 6A20] Preclinical [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 300.5 Topological Polar Surface Area 20.2
Heavy Atom Count 22 Rotatable Bond Count 2
Hydrogen Bond Donor Count 1 Hydrogen Bond Acceptor Count 1
Cross-matching ID
PubChem CID
235905
PubChem SID
94016 ; 583200 ; 7848437 ; 9386954 ; 24702337 ; 30035228 ; 46506946 ; 48415534 ; 49832963 ; 49965886 ; 50767857 ; 53790158 ; 57400271 ; 71840264 ; 103811032 ; 104460203 ; 117557152 ; 134974162 ; 135805927 ; 137003638 ; 140185530 ; 143492475 ; 144205271 ; 152104357 ; 152164232 ; 152235876 ; 160964699 ; 163624663 ; 164815920 ; 172089080 ; 179316824 ; 184552229 ; 184812038 ; 198956599 ; 206246428 ; 223441641 ; 226666480 ; 242588146 ; 249865152
ChEBI ID
CHEBI:31189
CAS Number
432-60-0
TTD Drug ID
D07PNC
Formula
C21H32O
Canonical SMILES
CC12CCC3C(C1CCC2(CC=C)O)CCC4=CCCCC34
InChI
1S/C21H32O/c1-3-12-21(22)14-11-19-18-9-8-15-6-4-5-7-16(15)17(18)10-13-20(19,21)2/h3,6,16-19,22H,1,4-5,7-14H2,2H3/t16-,17+,18+,19-,20-,21-/m0/s1
InChIKey
ATXHVCQZZJYMCF-XUDSTZEESA-N
The Metabolic Roadmap of This Drug
The Full List of Drug Metabolites (DM) of This Drug
DM Name DM ID PubChem ID Reaction DM Level REF
6beta?OH BRN-3148038 DM006474 N. A. Oxidation - 6-hydroxylation 1 [2]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR006955 BRN-3148038 6beta?OH BRN-3148038 Oxidation - 6-hydroxylation CYP3A4 [2]
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Cytochrome P450 3A4 (CYP3A4) DME0001 Homo sapiens
CP3A4_HUMAN
1.14.14.55
[2]
References
1 Receptor binding of allylestrenol, a progestagen of the 19-nortestosterone series without androgenic properties. J Steroid Biochem. 1985 Aug;23(2):165-8.
2 Identification of the human P450 enzymes involved in the in vitro metabolism of the synthetic steroidal hormones Org 4060 and Org 30659. Xenobiotica. 2002 Feb;32(2):109-18.

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