3-(Bromomethyl)benzonitrile

Introduction

CAS No. :	28188-41-2	MDL No. :	MFCD00001809
Formula :	C8H6BrN	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CVKOOKPNCVYHNY-UHFFFAOYSA-N
M.W :	196.04	Pubchem ID :	97249
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	43.99
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) :	-9.85 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.01
Log Po/w (XLOGP3) :	-3.31
Log Po/w (WLOGP) :	2.3
Log Po/w (MLOGP) :	2.25
Log Po/w (SILICOS-IT) :	2.81
Consensus Log Po/w :	1.21

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	3.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	0.65
Solubility :	879.0 mg/ml ; 4.49 mol/l
Class :	Highly soluble
Log S (Ali) :	3.38
Solubility :	475000.0 mg/ml ; 2420.0 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-3.74
Solubility :	0.0353 mg/ml ; 0.00018 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.95

Signal Word:	Danger	Class:	8
Precautionary Statements:	P301+P330+P331-P303+P361+P353-P363-P304+P340-P310-P321-P260-P264-P280-P305+P351+P338-P405-P501	UN#:	3261
Hazard Statements:	H314	Packing Group:	Ⅱ
GHS Pictogram:

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