2-Methoxy-5-(methylsulfonyl)benzoic acid

Introduction

CAS No. :	50390-76-6	MDL No. :	MFCD01317544
Formula :	C9H10O5S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BXWLVQXAFBWKSR-UHFFFAOYSA-N
M.W :	230.24	Pubchem ID :	170840
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	3
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	52.99
TPSA :	89.05 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) :	-7.43 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.15
Log Po/w (XLOGP3) :	0.38
Log Po/w (WLOGP) :	1.88
Log Po/w (MLOGP) :	0.87
Log Po/w (SILICOS-IT) :	0.57
Consensus Log Po/w :	0.97

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.6
Solubility :	5.72 mg/ml ; 0.0248 mol/l
Class :	Very soluble
Log S (Ali) :	-1.82
Solubility :	3.52 mg/ml ; 0.0153 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.22
Solubility :	1.39 mg/ml ; 0.00604 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.95

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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