Glycochenodeoxycholic acid sodium

Introduction

CAS No. :	16564-43-5	MDL No. :	MFCD00036743
Formula :	C26H42NNaO5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	471.61	Pubchem ID :	-
Synonyms :	Chenodeoxycholylglycine sodium salt;Sodium glycochenodeoxycholate	Chemical Name :	Glycochenodeoxycholic acid sodium

Physicochemical Properties

Num. heavy atoms :	33
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.92
Num. rotatable bonds :	7
Num. H-bond acceptors :	5.0
Num. H-bond donors :	3.0
Molar Refractivity :	123.27
TPSA :	109.69 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) :	-7.45 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-8.93
Log Po/w (XLOGP3) :	2.43
Log Po/w (WLOGP) :	2.26
Log Po/w (MLOGP) :	2.95
Log Po/w (SILICOS-IT) :	3.0
Consensus Log Po/w :	0.34

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.83
Solubility :	0.0693 mg/ml ; 0.000147 mol/l
Class :	Soluble
Log S (Ali) :	-4.38
Solubility :	0.0198 mg/ml ; 0.000042 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.48
Solubility :	0.155 mg/ml ; 0.000329 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	5.06

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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