4-(2-Bromoacetyl)benzonitrile

Introduction

CAS No. :	20099-89-2	MDL No. :	MFCD00052931
Formula :	C9H6BrNO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	224.05	Pubchem ID :	-
Synonyms :		Chemical Name :	4-(2-Bromoacetyl)benzonitrile

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.11
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	49.22
TPSA :	40.86 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) :	-6.24 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.68
Log Po/w (XLOGP3) :	2.01
Log Po/w (WLOGP) :	2.14
Log Po/w (MLOGP) :	1.53
Log Po/w (SILICOS-IT) :	2.68
Consensus Log Po/w :	2.01

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.73
Solubility :	0.414 mg/ml ; 0.00185 mol/l
Class :	Soluble
Log S (Ali) :	-2.5
Solubility :	0.717 mg/ml ; 0.0032 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.7
Solubility :	0.0451 mg/ml ; 0.000201 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.8

Signal Word:	Danger	Class:	8
Precautionary Statements:	P260-P264-P270-P280-P301+P330+P331-P303+P361+P353-P304+P340-P305+P351+P338-P310-P363-P405-P501	UN#:	3261
Hazard Statements:	H302-H314	Packing Group:	Ⅱ
GHS Pictogram:

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