2-(4-(Methylsulfonyl)phenyl)acetic acid

Introduction

CAS No. :	90536-66-6	MDL No. :	MFCD00216495
Formula :	C9H10O4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HGGWOSYNRVOQJH-UHFFFAOYSA-N
M.W :	214.24	Pubchem ID :	572345
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	51.08
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) :	-6.67 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.96
Log Po/w (XLOGP3) :	1.32
Log Po/w (WLOGP) :	1.8
Log Po/w (MLOGP) :	1.16
Log Po/w (SILICOS-IT) :	0.88
Consensus Log Po/w :	1.22

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.12
Solubility :	1.63 mg/ml ; 0.0076 mol/l
Class :	Soluble
Log S (Ali) :	-2.6
Solubility :	0.542 mg/ml ; 0.00253 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.5
Solubility :	0.685 mg/ml ; 0.0032 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.64

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P305+P351+P338	UN#:	N/A
Hazard Statements:	H319	Packing Group:	N/A
GHS Pictogram:

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