3-Bromobenzonitrile

Introduction

CAS No. :	6952-59-6	MDL No. :	MFCD00001796
Formula :	C7H4BrN	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	STXAVEHFKAXGOX-UHFFFAOYSA-N
M.W :	182.02	Pubchem ID :	23381
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	38.86
TPSA :	23.79 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.15 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.91
Log Po/w (XLOGP3) :	1.77
Log Po/w (WLOGP) :	2.32
Log Po/w (MLOGP) :	2.21
Log Po/w (SILICOS-IT) :	2.5
Consensus Log Po/w :	2.14

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.58
Solubility :	0.482 mg/ml ; 0.00265 mol/l
Class :	Soluble
Log S (Ali) :	-1.89
Solubility :	2.36 mg/ml ; 0.013 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.33
Solubility :	0.0842 mg/ml ; 0.000462 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.74

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P264-P270-P271-P280-P301+P312+P330-P302+P352+P312-P304+P340+P312-P305+P351+P338-P332+P313-P337+P313-P403+P233-P405-P501	UN#:	N/A
Hazard Statements:	H302+H312+H332-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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