2-(4-Bromophenyl)-1-phenyl-1H-benzoimidazole

Introduction

CAS No. :	2620-76-0	MDL No. :	MFCD09261342
Formula :	C19H13BrN2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	DXRLALXPCIOIDK-UHFFFAOYSA-N
M.W :	349.22	Pubchem ID :	23094070
Synonyms :

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	21
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	94.21
TPSA :	17.82 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-4.56 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.36
Log Po/w (XLOGP3) :	5.45
Log Po/w (WLOGP) :	5.46
Log Po/w (MLOGP) :	4.95
Log Po/w (SILICOS-IT) :	4.7
Consensus Log Po/w :	4.78

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.01
Solubility :	0.000339 mg/ml ; 0.00000097 mol/l
Class :	Poorly soluble
Log S (Ali) :	-5.58
Solubility :	0.000917 mg/ml ; 0.00000262 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.93
Solubility :	0.00000408 mg/ml ; 0.0000000117 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.32

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

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