2-((R)-4-((3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-Dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a

Introduction

CAS No. :	516-35-8	MDL No. :
Formula :	C26H45NO6S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BHTRKEVKTKCXOH-BJLOMENOSA-N
M.W :	499.70	Pubchem ID :	387316
Synonyms :	12-Deoxycholyltaurine;Taurochenodeoxycholate;Taurochenodeoxycholic Acid MaxSpec® Standard;Chenyltaurine;Chenodeoxycholyltaurine;TCDCA	Chemical Name :	2-((R)-4-((3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-Dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamido)ethanesulfonic acid

Physicochemical Properties

Num. heavy atoms :	34
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.96
Num. rotatable bonds :	8
Num. H-bond acceptors :	6.0
Num. H-bond donors :	4.0
Molar Refractivity :	133.98
TPSA :	132.31 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-8.13 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.3
Log Po/w (XLOGP3) :	1.72
Log Po/w (WLOGP) :	4.48
Log Po/w (MLOGP) :	2.86
Log Po/w (SILICOS-IT) :	2.32
Consensus Log Po/w :	2.74

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-3.49
Solubility :	0.16 mg/ml ; 0.000321 mol/l
Class :	Soluble
Log S (Ali) :	-4.11
Solubility :	0.0384 mg/ml ; 0.0000768 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.81
Solubility :	0.0772 mg/ml ; 0.000155 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	5.83

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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