(1R,4aS,10aR)-7-Isopropyl-1,4a-dimethyl-6-sulfo-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-1-carboxyl

Introduction

CAS No. :	33159-27-2	MDL No. :	MFCD11044526
Formula :	C20H28O5S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IWCWQNVIUXZOMJ-MISYRCLQSA-N
M.W :	380.50	Pubchem ID :	65781
Synonyms :		Chemical Name :	(1R,4aS,10aR)-7-Isopropyl-1,4a-dimethyl-6-sulfo-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-1-carboxylic acid

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.65
Num. rotatable bonds :	3
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	101.24
TPSA :	100.05 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.1 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.69
Log Po/w (XLOGP3) :	3.55
Log Po/w (WLOGP) :	5.23
Log Po/w (MLOGP) :	3.61
Log Po/w (SILICOS-IT) :	3.27
Consensus Log Po/w :	3.67

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.41
Solubility :	0.0149 mg/ml ; 0.0000391 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.34
Solubility :	0.00175 mg/ml ; 0.00000461 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.62
Solubility :	0.00909 mg/ml ; 0.0000239 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.23

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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