(R)-Methyl 4-((3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-

Introduction

CAS No. :	1448-36-8	MDL No. :	MFCD00064934
Formula :	C25H42O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DLYVTEULDNMQAR-SRNOMOOLSA-N
M.W :	422.59	Pubchem ID :	10960835
Synonyms :	Cholic acid methyl ester	Chemical Name :	(R)-Methyl 4-((3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate

Physicochemical Properties

Num. heavy atoms :	30
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.96
Num. rotatable bonds :	5
Num. H-bond acceptors :	5.0
Num. H-bond donors :	3.0
Molar Refractivity :	118.08
TPSA :	86.99 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.21 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.65
Log Po/w (XLOGP3) :	2.35
Log Po/w (WLOGP) :	3.54
Log Po/w (MLOGP) :	3.26
Log Po/w (SILICOS-IT) :	3.08
Consensus Log Po/w :	3.17

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.61
Solubility :	0.104 mg/ml ; 0.000245 mol/l
Class :	Soluble
Log S (Ali) :	-3.82
Solubility :	0.0645 mg/ml ; 0.000153 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.0
Solubility :	0.422 mg/ml ; 0.000998 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	5.17

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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