(R)-4-((3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-Dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]

Introduction

CAS No. :	83-44-3	MDL No. :	MFCD00003673
Formula :	C24H40O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KXGVEGMKQFWNSR-LLQZFEROSA-N
M.W :	392.57	Pubchem ID :	222528
Synonyms :	Cholanoic Acid;Desoxycholic acid;7Deoxycholic acid Desoxycholic acid. DCA.;312dihydroxy5cholanate;DCA;Deoxycholic Acid MaxSpec® Standard;Cholorebic;Cholerebic;Deoxycholate	Chemical Name :	(R)-4-((3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-Dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid

Physicochemical Properties

Num. heavy atoms :	28
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.96
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	3.0
Molar Refractivity :	112.6
TPSA :	77.76 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) :	-6.21 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.17
Log Po/w (XLOGP3) :	3.5
Log Po/w (WLOGP) :	4.48
Log Po/w (MLOGP) :	3.88
Log Po/w (SILICOS-IT) :	3.42
Consensus Log Po/w :	3.69

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-4.21
Solubility :	0.0239 mg/ml ; 0.000061 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.82
Solubility :	0.006 mg/ml ; 0.0000153 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.13
Solubility :	0.29 mg/ml ; 0.00074 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.76

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P273	UN#:	N/A
Hazard Statements:	H302-H412	Packing Group:	N/A
GHS Pictogram:

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