2-Chloro-4-(methylsulfonyl)benzoic acid

Introduction

CAS No. :	53250-83-2	MDL No. :	MFCD00216496
Formula :	C8H7ClO4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CTTWSFIIFMWHLQ-UHFFFAOYSA-N
M.W :	234.66	Pubchem ID :	735863
Synonyms :		Chemical Name :	2-Chloro-4-(methylsulfonyl)benzoic acid

Physicochemical Properties

Num. heavy atoms :	14
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 :	51.51
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) :	-6.84 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.0
Log Po/w (XLOGP3) :	1.25
Log Po/w (WLOGP) :	2.52
Log Po/w (MLOGP) :	1.7
Log Po/w (SILICOS-IT) :	1.2
Consensus Log Po/w :	1.53

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.27
Solubility :	1.27 mg/ml ; 0.0054 mol/l
Class :	Soluble
Log S (Ali) :	-2.52
Solubility :	0.701 mg/ml ; 0.00299 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.71
Solubility :	0.461 mg/ml ; 0.00196 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.83

Signal Word:	Danger	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338+P310	UN#:	N/A
Hazard Statements:	H318	Packing Group:	N/A
GHS Pictogram:

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