3-(Methylsulfonyl)propanoic acid

Introduction

CAS No. :	645-83-0	MDL No. :	MFCD01697360
Formula :	C4H8O4S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ODUCCTTZGHSNKX-UHFFFAOYSA-N
M.W :	152.17	Pubchem ID :	120308
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.75
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	32.08
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) :	-7.87 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.22
Log Po/w (XLOGP3) :	-0.9
Log Po/w (WLOGP) :	0.59
Log Po/w (MLOGP) :	-0.64
Log Po/w (SILICOS-IT) :	-0.57
Consensus Log Po/w :	-0.26

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.02
Solubility :	146.0 mg/ml ; 0.958 mol/l
Class :	Very soluble
Log S (Ali) :	-0.29
Solubility :	77.4 mg/ml ; 0.509 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.36
Solubility :	66.6 mg/ml ; 0.438 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.29

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280	UN#:
Hazard Statements:	H317	Packing Group:
GHS Pictogram:

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