Details of the Drug

General Information of Drug (ID: DMBK2S8)

Drug Name

Calusterone

Synonyms

CALUSTERONE; Methosarb; Dimethyltestosterone; Calusteronum; Calusterona; 7-beta,17-Dimethyltestosterone; Calusteronum [INN-Latin]; Calusterona [INN-Spanish]; 7beta,17alpha-Dimethyltestosterone; 17021-26-0; 7beta,17-Dimethyltestosterone; Calusteron; 7-beta,17-alpha-Dimethyl testosterone; Calusterone [USAN:INN]; NSC-88536; UNII-0678G6Q58A; HSDB 3210; 17-beta-Hydroxy-7-beta,17-alpha-dimethylandrost-4-ene-3-one; U 22550; U-22,550; BRN 3212336; 17beta-Hydroxy-7beta,17-dimethylandrost-4-en-3-one

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
------------------------------------------------------------------------------------

Affected Organisms

Humans and other mammals

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

316.5

Logarithm of the Partition Coefficient (xlogp)

3.6

Rotatable Bond Count (rotbonds)

0

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C21H32O2
IUPAC Name: (7S,8R,9S,10R,13S,14S,17S)-17-hydroxy-7,10,13,17-tetramethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
Canonical SMILES: C[C@H]1CC2=CC(=O)CC[C@@]2([C@@H]3[C@@H]1[C@@H]4CC[C@]([C@]4(CC3)C)(C)O)C
InChI: InChI=1S/C21H32O2/c1-13-11-14-12-15(22)5-8-19(14,2)16-6-9-20(3)17(18(13)16)7-10-21(20,4)23/h12-13,16-18,23H,5-11H2,1-4H3/t13-,16-,17-,18+,19-,20-,21-/m0/s1
InChIKey: IVFYLRMMHVYGJH-PVPPCFLZSA-N