2-(4-Chlorobenzyl)benzimidazole

Introduction

CAS No. :	5468-66-6	MDL No. :	MFCD02093922
Formula :	C14H11ClN2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	COGUOPIIFAMLES-UHFFFAOYSA-N
M.W :	242.70	Pubchem ID :	225500
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
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 :	70.56
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) :	-4.83 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.15
Log Po/w (XLOGP3) :	4.16
Log Po/w (WLOGP) :	3.81
Log Po/w (MLOGP) :	3.33
Log Po/w (SILICOS-IT) :	4.53
Consensus Log Po/w :	3.6

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.49
Solubility :	0.00792 mg/ml ; 0.0000326 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.47
Solubility :	0.00822 mg/ml ; 0.0000339 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.46
Solubility :	0.0000851 mg/ml ; 0.000000351 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.76

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

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