3-Mercaptobenzoic acid

Introduction

CAS No. :	4869-59-4	MDL No. :	MFCD00238636
Formula :	C7H6O2S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	RSFDFESMVAIVKO-UHFFFAOYSA-N
M.W :	154.19	Pubchem ID :	95737
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	40.65
TPSA :	76.1 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) :	-5.59 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.31
Log Po/w (XLOGP3) :	2.33
Log Po/w (WLOGP) :	1.67
Log Po/w (MLOGP) :	1.87
Log Po/w (SILICOS-IT) :	1.5
Consensus Log Po/w :	1.74

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.64
Solubility :	0.352 mg/ml ; 0.00228 mol/l
Class :	Soluble
Log S (Ali) :	-3.57
Solubility :	0.0418 mg/ml ; 0.000271 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.87
Solubility :	2.1 mg/ml ; 0.0136 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Danger	Class:	8
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	3261
Hazard Statements:	H315-H318-H335	Packing Group:	Ⅲ
GHS Pictogram:

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