4-Methylsulfonylbenzoic acid

Introduction

CAS No. :	4052-30-6	MDL No. :	MFCD00007564
Formula :	C8H8O4S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	AJBWNNKDUMXZLM-UHFFFAOYSA-N
M.W :	200.21	Pubchem ID :	77670
Synonyms :		Chemical Name :	4-Methylsulfonylbenzoic acid

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	46.5
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) :	-7.05 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.92
Log Po/w (XLOGP3) :	0.67
Log Po/w (WLOGP) :	1.87
Log Po/w (MLOGP) :	1.11
Log Po/w (SILICOS-IT) :	0.53
Consensus Log Po/w :	1.02

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.71
Solubility :	3.88 mg/ml ; 0.0194 mol/l
Class :	Very soluble
Log S (Ali) :	-1.92
Solubility :	2.39 mg/ml ; 0.0119 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.09
Solubility :	1.63 mg/ml ; 0.00817 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.5

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

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