2-(Methylthio)benzimidazole

Introduction

CAS No. :	7152-24-1	MDL No. :	MFCD00005594
Formula :	C8H8N2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OCKJFOHZLXIAAT-UHFFFAOYSA-N
M.W :	164.23	Pubchem ID :	23539
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.12
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	47.81
TPSA :	53.98 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.81 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.56
Log Po/w (XLOGP3) :	2.1
Log Po/w (WLOGP) :	2.28
Log Po/w (MLOGP) :	1.58
Log Po/w (SILICOS-IT) :	2.58
Consensus Log Po/w :	2.02

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.72
Solubility :	0.312 mg/ml ; 0.0019 mol/l
Class :	Soluble
Log S (Ali) :	-2.86
Solubility :	0.225 mg/ml ; 0.00137 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.4
Solubility :	0.0655 mg/ml ; 0.000399 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.47

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P233-P260-P261-P264-P271-P280-P302+P352-P304-P304+P340-P305+P351+P338-P312-P321-P332+P313-P337+P313-P340-P362-P403-P403+P233-P405-P501	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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