(3S,5R,10S,13R,14R,17R)-4,4,10,13,14-Pentamethyl-17-((R)-6-methylhept-5-en-2-yl)-2,3,4,5,6,7,10,11,1

Introduction

CAS No. :	79-63-0	MDL No. :	MFCD00021108
Formula :	C30H50O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CAHGCLMLTWQZNJ-BQNIITSRSA-N
M.W :	426.72	Pubchem ID :	246983
Synonyms :		Chemical Name :	(3S,5R,10S,13R,14R,17R)-4,4,10,13,14-Pentamethyl-17-((R)-6-methylhept-5-en-2-yl)-2,3,4,5,6,7,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol

Physicochemical Properties

Num. heavy atoms :	31
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.87
Num. rotatable bonds :	4
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	137.04
TPSA :	20.23 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-2.58 cm/s

Lipophilicity

Log Po/w (iLOGP) :	5.1
Log Po/w (XLOGP3) :	8.91
Log Po/w (WLOGP) :	8.48
Log Po/w (MLOGP) :	6.82
Log Po/w (SILICOS-IT) :	7.79
Consensus Log Po/w :	7.42

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-7.83
Solubility :	0.00000624 mg/ml ; 0.0000000146 mol/l
Class :	Poorly soluble
Log S (Ali) :	-9.22
Solubility :	0.000000256 mg/ml ; 0.0000000006 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-7.2
Solubility :	0.0000271 mg/ml ; 0.0000000635 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	6.07

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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