4-Methyl-1H-benzo[d]imidazole-2(3H)-thione

Introduction

CAS No. :	27231-33-0	MDL No. :	MFCD03265647
Formula :	C8H8N2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UDQCDDZBBZNIFA-UHFFFAOYSA-N
M.W :	164.23	Pubchem ID :	3034478
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.12
Num. rotatable bonds :	0
Num. H-bond acceptors :	0.0
Num. H-bond donors :	2.0
Molar Refractivity :	48.45
TPSA :	63.67 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) :	-6.22 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.77
Log Po/w (XLOGP3) :	1.53
Log Po/w (WLOGP) :	2.53
Log Po/w (MLOGP) :	1.23
Log Po/w (SILICOS-IT) :	4.08
Consensus Log Po/w :	2.23

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.43
Solubility :	0.614 mg/ml ; 0.00374 mol/l
Class :	Soluble
Log S (Ali) :	-2.48
Solubility :	0.549 mg/ml ; 0.00334 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 :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.57

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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