Sodium ((4R)-4-((3R,7R,10S,12S,13R,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[

Introduction

CAS No. :	863-57-0	MDL No. :	MFCD00036741
Formula :	C26H42NNaO6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	487.60	Pubchem ID :	-
Synonyms :		Chemical Name :	Sodium ((4R)-4-((3R,7R,10S,12S,13R,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoyl)glycinate

Physicochemical Properties

Num. heavy atoms :	34
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.92
Num. rotatable bonds :	7
Num. H-bond acceptors :	6.0
Num. H-bond donors :	4.0
Molar Refractivity :	124.44
TPSA :	129.92 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) :	-8.1 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-10.88
Log Po/w (XLOGP3) :	1.65
Log Po/w (WLOGP) :	1.23
Log Po/w (MLOGP) :	2.15
Log Po/w (SILICOS-IT) :	2.12
Consensus Log Po/w :	-0.75

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.44
Solubility :	0.177 mg/ml ; 0.000363 mol/l
Class :	Soluble
Log S (Ali) :	-3.99
Solubility :	0.0497 mg/ml ; 0.000102 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.66
Solubility :	1.06 mg/ml ; 0.00218 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	5.16

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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