2-(Pyridin-3-yl)-1H-benzo[d]imidazole

Introduction

CAS No. :	1137-67-3	MDL No. :	MFCD00022665
Formula :	C12H9N3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	BOUOQESVDURNSB-UHFFFAOYSA-N
M.W :	195.22	Pubchem ID :	247635
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	59.32
TPSA :	41.57 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.95 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.47
Log Po/w (XLOGP3) :	2.17
Log Po/w (WLOGP) :	2.62
Log Po/w (MLOGP) :	1.66
Log Po/w (SILICOS-IT) :	3.06
Consensus Log Po/w :	2.2

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.09
Solubility :	0.158 mg/ml ; 0.00081 mol/l
Class :	Soluble
Log S (Ali) :	-2.68
Solubility :	0.412 mg/ml ; 0.00211 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.06
Solubility :	0.0017 mg/ml ; 0.00000873 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.9

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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