(8S,9S,10R,13S,14S,17S)-17-((R)-2-Hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,10,11,12,1

Introduction

CAS No. :	516-72-3	MDL No. :	MFCD16661190
Formula :	C27H46O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MCKLJFJEQRYRQT-APGJSSKUSA-N
M.W :	402.65	Pubchem ID :	121935
Synonyms :	20α-Hydroxycholesterol	Chemical Name :	(8S,9S,10R,13S,14S,17S)-17-((R)-2-Hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol

Physicochemical Properties

Num. heavy atoms :	29
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.93
Num. rotatable bonds :	5
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	124.81
TPSA :	40.46 Ų

Pharmacokinetics

GI absorption :	High
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) :	-3.83 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.56
Log Po/w (XLOGP3) :	6.94
Log Po/w (WLOGP) :	6.5
Log Po/w (MLOGP) :	5.41
Log Po/w (SILICOS-IT) :	5.64
Consensus Log Po/w :	5.81

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.38
Solubility :	0.000168 mg/ml ; 0.000000418 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.6
Solubility :	0.0000101 mg/ml ; 0.000000025 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-5.19
Solubility :	0.00261 mg/ml ; 0.00000649 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	6.02

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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