2-(Methylsulfonyl)-4-(trifluoromethyl)benzoic acid

Introduction

CAS No. :	142994-06-7	MDL No. :	MFCD09037774
Formula :	C9H7F3O4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OGYBDKOCZVSHQI-UHFFFAOYSA-N
M.W :	268.21	Pubchem ID :	18466533
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	3
Num. H-bond acceptors :	7.0
Num. H-bond donors :	1.0
Molar Refractivity :	51.5
TPSA :	79.82 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.82 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.09
Log Po/w (XLOGP3) :	1.57
Log Po/w (WLOGP) :	4.04
Log Po/w (MLOGP) :	2.15
Log Po/w (SILICOS-IT) :	1.66
Consensus Log Po/w :	2.1

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.56
Solubility :	0.747 mg/ml ; 0.00278 mol/l
Class :	Soluble
Log S (Ali) :	-2.86
Solubility :	0.373 mg/ml ; 0.00139 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.97
Solubility :	0.287 mg/ml ; 0.00107 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.18

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302+H312+H332-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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