2-Benzyl-1H-benzo[d]imidazole

Introduction

CAS No. :	621-72-7	MDL No. :	MFCD00022680
Formula :	C14H12N2	Boiling Point :	-
Linear Structure Formula :	(C6H5)CH2(C6H4NHCN)	InChI Key :	YTLQFZVCLXFFRK-UHFFFAOYSA-N
M.W :	208.26	Pubchem ID :	12132
Synonyms :	2-Benzylbenzimidazole;Dibazol;Tromasedan;Bendazole;Dibazole	Chemical Name :	2-Benzyl-1H-benzo[d]imidazole

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.07
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	65.55
TPSA :	28.68 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.06 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.95
Log Po/w (XLOGP3) :	3.54
Log Po/w (WLOGP) :	3.15
Log Po/w (MLOGP) :	2.81
Log Po/w (SILICOS-IT) :	3.93
Consensus Log Po/w :	3.08

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.92
Solubility :	0.0249 mg/ml ; 0.000119 mol/l
Class :	Soluble
Log S (Ali) :	-3.83
Solubility :	0.031 mg/ml ; 0.000149 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.84
Solubility :	0.000302 mg/ml ; 0.00000145 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.65

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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