2-(3,4-Dichlorobenzyl)-1H-benzo[d]imidazole

Introduction

CAS No. :	213133-77-8	MDL No. :	MFCD09743967
Formula :	C14H10Cl2N2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	XPFCXIKQEQOMMW-UHFFFAOYSA-N
M.W :	277.15	Pubchem ID :	19063344
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
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 :	75.57
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 :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-4.65 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.41
Log Po/w (XLOGP3) :	4.7
Log Po/w (WLOGP) :	4.46
Log Po/w (MLOGP) :	3.85
Log Po/w (SILICOS-IT) :	5.15
Consensus Log Po/w :	4.11

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.0
Solubility :	0.00275 mg/ml ; 0.00000991 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.03
Solubility :	0.00258 mg/ml ; 0.00000932 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.06
Solubility :	0.000024 mg/ml ; 0.0000000865 mol/l
Class :	Poorly soluble

Medicinal Chemistry

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

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

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