4892-02-8|Methyl 2-mercaptobenzoate

Introduction

CAS No. :	4892-02-8	MDL No. :	MFCD00060678
Formula :	C8H8O2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BAQGCWNPCFABAY-UHFFFAOYSA-N
M.W :	168.21	Pubchem ID :	21009
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 :	0.0
Molar Refractivity :	44.97
TPSA :	65.1 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) :	-5.79 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.08
Log Po/w (XLOGP3) :	2.16
Log Po/w (WLOGP) :	1.76
Log Po/w (MLOGP) :	2.2
Log Po/w (SILICOS-IT) :	1.97
Consensus Log Po/w :	2.03

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.52
Solubility :	0.513 mg/ml ; 0.00305 mol/l
Class :	Soluble
Log S (Ali) :	-3.16
Solubility :	0.116 mg/ml ; 0.000692 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.58
Solubility :	0.446 mg/ml ; 0.00265 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.32

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P501-P261-P270-P271-P264-P280-P337+P313-P305+P351+P338-P361+P364-P332+P313-P301+P310+P330-P302+P352+P312-P304+P340+P311-P403+P233-P405	UN#:	2810
Hazard Statements:	H301+H311+H331-H315-H319	Packing Group:	Ⅲ
GHS Pictogram:

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