2-(2-Bromophenyl)-1H-benzo[d]imidazole

Introduction

CAS No. :	13275-42-8	MDL No. :	MFCD00449969
Formula :	C13H9BrN2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	KOXRUUGKLDCECO-UHFFFAOYSA-N
M.W :	273.13	Pubchem ID :	97511
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	69.23
TPSA :	28.68 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) :	-5.18 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.95
Log Po/w (XLOGP3) :	3.93
Log Po/w (WLOGP) :	3.99
Log Po/w (MLOGP) :	3.47
Log Po/w (SILICOS-IT) :	4.23
Consensus Log Po/w :	3.51

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.64
Solubility :	0.0063 mg/ml ; 0.0000231 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.23
Solubility :	0.016 mg/ml ; 0.0000587 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.28
Solubility :	0.000144 mg/ml ; 0.000000526 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.85

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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