2-(2-Bromo-4-chlorophenyl)acetonitrile

Introduction

CAS No. :	52864-54-7	MDL No. :	MFCD11044834
Formula :	C8H5BrClN	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NSUWXNIKPGCUPX-UHFFFAOYSA-N
M.W :	230.49	Pubchem ID :	21828501
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
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 :	48.67
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) :	-5.65 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.06
Log Po/w (XLOGP3) :	2.9
Log Po/w (WLOGP) :	3.17
Log Po/w (MLOGP) :	3.08
Log Po/w (SILICOS-IT) :	3.44
Consensus Log Po/w :	2.93

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.43
Solubility :	0.0849 mg/ml ; 0.000368 mol/l
Class :	Soluble
Log S (Ali) :	-3.06
Solubility :	0.201 mg/ml ; 0.000871 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.36
Solubility :	0.00997 mg/ml ; 0.0000433 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.61

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P264-P270-P271-P280-P302+P352-P304+P340-P310-P330-P361-P403+P233-P405-P501	UN#:	2811
Hazard Statements:	H301-H311-H331	Packing Group:	Ⅲ
GHS Pictogram:

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