2-(Methylsulfonyl)acetic acid

Introduction

CAS No. :	2516-97-4	MDL No. :	MFCD00051843
Formula :	C3H6O4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NYEHUAQIJXERLP-UHFFFAOYSA-N
M.W :	138.14	Pubchem ID :	3732841
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.67
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	27.27
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) :	-7.71 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-0.12
Log Po/w (XLOGP3) :	-0.8
Log Po/w (WLOGP) :	0.2
Log Po/w (MLOGP) :	-1.09
Log Po/w (SILICOS-IT) :	-0.79
Consensus Log Po/w :	-0.52

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-0.06
Solubility :	120.0 mg/ml ; 0.87 mol/l
Class :	Very soluble
Log S (Ali) :	-0.4
Solubility :	55.3 mg/ml ; 0.401 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	0.06
Solubility :	158.0 mg/ml ; 1.14 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.66

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

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