(R)-4-((5S,8R,9S,10S,13R,14S,17R)-10,13-Dimethyl-3,7,12-trioxohexadecahydro-1H-cyclopenta[a]phenanth

Introduction

CAS No. :	81-23-2	MDL No. :	MFCD00066410
Formula :	C24H34O5	Boiling Point :	-
Linear Structure Formula :	(CH2)3C(O)CHCCH3CH2C(O)CHCHCH2C(O)C(CH3)CHCH2CH2CHCH(CH3)CH2CH2CO2H	InChI Key :	OHXPGWPVLFPUSM-KLRNGDHRSA-N
M.W :	402.52	Pubchem ID :	6674
Synonyms :	NSC 8796;Triketocholanoic Acid;3,7,12-Triketocholanic Acid	Chemical Name :	(R)-4-((5S,8R,9S,10S,13R,14S,17R)-10,13-Dimethyl-3,7,12-trioxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid

Physicochemical Properties

Num. heavy atoms :	29
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.83
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	110.88
TPSA :	88.51 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) :	-6.94 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.37
Log Po/w (XLOGP3) :	2.56
Log Po/w (WLOGP) :	4.07
Log Po/w (MLOGP) :	2.75
Log Po/w (SILICOS-IT) :	4.29
Consensus Log Po/w :	3.21

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.68
Solubility :	0.0832 mg/ml ; 0.000207 mol/l
Class :	Soluble
Log S (Ali) :	-4.07
Solubility :	0.0345 mg/ml ; 0.0000858 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.4
Solubility :	0.016 mg/ml ; 0.0000398 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.53

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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