2-(1H-Benzo[d]imidazol-2-yl)-4-bromophenol

Introduction

CAS No. :	62871-28-7	MDL No. :	MFCD00795713
Formula :	C13H9BrN2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DHGHFCLCUPPGKW-UHFFFAOYSA-N
M.W :	289.13	Pubchem ID :	4450897
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	71.25
TPSA :	48.91 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) :	-5.52 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.97
Log Po/w (XLOGP3) :	3.58
Log Po/w (WLOGP) :	3.7
Log Po/w (MLOGP) :	2.86
Log Po/w (SILICOS-IT) :	3.72
Consensus Log Po/w :	3.16

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.47
Solubility :	0.00969 mg/ml ; 0.0000335 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.29
Solubility :	0.0147 mg/ml ; 0.0000509 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.7
Solubility :	0.000578 mg/ml ; 0.000002 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.92

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

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