3-(Methylthio)benzoic acid

Introduction

CAS No. :	825-99-0	MDL No. :	MFCD00156993
Formula :	C8H8O2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PZGADOOBMVLBJE-UHFFFAOYSA-N
M.W :	168.21	Pubchem ID :	220329
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	45.12
TPSA :	62.6 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.42 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.57
Log Po/w (XLOGP3) :	2.69
Log Po/w (WLOGP) :	2.11
Log Po/w (MLOGP) :	2.2
Log Po/w (SILICOS-IT) :	1.77
Consensus Log Po/w :	2.07

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-2.85
Solubility :	0.238 mg/ml ; 0.00141 mol/l
Class :	Soluble
Log S (Ali) :	-3.66
Solubility :	0.037 mg/ml ; 0.00022 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.26
Solubility :	0.92 mg/ml ; 0.00547 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.35

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313	UN#:	N/A
Hazard Statements:	H315-H319	Packing Group:	N/A
GHS Pictogram:

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