1,3-Dihydro-2H-benzo[d]imidazole-2-thione

Introduction

CAS No. :	583-39-1	MDL No. :	MFCD00466107
Formula :	C7H6N2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YHMYGUUIMTVXNW-UHFFFAOYSA-N
M.W :	150.20	Pubchem ID :	707035
Synonyms :		Chemical Name :	1,3-Dihydro-2H-benzo[d]imidazole-2-thione

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	43.35
TPSA :	67.48 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) :	-5.98 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.26
Log Po/w (XLOGP3) :	1.74
Log Po/w (WLOGP) :	1.85
Log Po/w (MLOGP) :	1.25
Log Po/w (SILICOS-IT) :	2.35
Consensus Log Po/w :	1.69

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.53
Solubility :	0.44 mg/ml ; 0.00293 mol/l
Class :	Soluble
Log S (Ali) :	-2.77
Solubility :	0.253 mg/ml ; 0.00168 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.0
Solubility :	0.15 mg/ml ; 0.000995 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.02

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P260-P264-P270-P272-P273-P280-P301+P310+P330-P302+P352-P314-P333+P313-P405-P501	UN#:	2811
Hazard Statements:	H301-H317-H373-H412	Packing Group:	Ⅲ
GHS Pictogram:

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