3-(Phenylsulfonyl)propanoic acid

Introduction

CAS No. :	10154-71-9	MDL No. :	MFCD00010141
Formula :	C9H10O4S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	WGTYYNCSWCKXAI-UHFFFAOYSA-N
M.W :	214.24	Pubchem ID :	555252
Synonyms :		Chemical Name :	3-(Phenylsulfonyl)propanoic acid

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	50.92
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) :	-7.14 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.14
Log Po/w (XLOGP3) :	0.66
Log Po/w (WLOGP) :	2.02
Log Po/w (MLOGP) :	1.16
Log Po/w (SILICOS-IT) :	0.74
Consensus Log Po/w :	1.14

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.64
Solubility :	4.94 mg/ml ; 0.0231 mol/l
Class :	Very soluble
Log S (Ali) :	-1.91
Solubility :	2.62 mg/ml ; 0.0122 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.51
Solubility :	0.658 mg/ml ; 0.00307 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.5

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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