5,6-Dimethyl-1H-benzo[d]imidazole-2(3H)-thione

Introduction

CAS No. :	3287-79-4	MDL No. :	MFCD00519115
Formula :	C9H10N2S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	CKUXMYYDAQIJRQ-UHFFFAOYSA-N
M.W :	178.25	Pubchem ID :	2731017
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.22
Num. rotatable bonds :	0
Num. H-bond acceptors :	0.0
Num. H-bond donors :	2.0
Molar Refractivity :	53.42
TPSA :	63.67 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.92 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.97
Log Po/w (XLOGP3) :	2.06
Log Po/w (WLOGP) :	2.84
Log Po/w (MLOGP) :	1.55
Log Po/w (SILICOS-IT) :	4.51
Consensus Log Po/w :	2.59

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.8
Solubility :	0.284 mg/ml ; 0.00159 mol/l
Class :	Soluble
Log S (Ali) :	-3.03
Solubility :	0.168 mg/ml ; 0.000942 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.79
Solubility :	0.0286 mg/ml ; 0.000161 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.6

Signal Word:	Warning	Class:
Precautionary Statements:	P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313	UN#:
Hazard Statements:	H315-H319	Packing Group:
GHS Pictogram:

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