3-(cis-4-((4-Chlorophenyl)sulfonyl)-4-(2,5-difluorophenyl)cyclohexyl)propanoic acid

Introduction

CAS No. :	471905-41-6	MDL No. :	MFCD21608529
Formula :	C21H21ClF2O4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XCGJIFAKUZNNOR-UHFFFAOYSA-N
M.W :	442.90	Pubchem ID :	9803433
Synonyms :		Chemical Name :	3-(cis-4-((4-Chlorophenyl)sulfonyl)-4-(2,5-difluorophenyl)cyclohexyl)propanoic acid

Physicochemical Properties

Num. heavy atoms :	29
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.38
Num. rotatable bonds :	6
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	106.95
TPSA :	79.82 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.7 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.94
Log Po/w (XLOGP3) :	4.65
Log Po/w (WLOGP) :	7.16
Log Po/w (MLOGP) :	4.86
Log Po/w (SILICOS-IT) :	5.23
Consensus Log Po/w :	4.97

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.43
Solubility :	0.00166 mg/ml ; 0.00000375 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.05
Solubility :	0.000392 mg/ml ; 0.000000886 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-7.5
Solubility :	0.0000138 mg/ml ; 0.0000000313 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.18

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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