2-Bromoacetonitrile

Introduction

CAS No. :	590-17-0	MDL No. :	MFCD00001884
Formula :	C2H2BrN	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	REXUYBKPWIPONM-UHFFFAOYSA-N
M.W :	119.95	Pubchem ID :	11534
Synonyms :		Chemical Name :	2-Bromoacetonitrile

Physicochemical Properties

Num. heavy atoms :	4
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.5
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	19.35
TPSA :	23.79 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.48 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.98
Log Po/w (XLOGP3) :	0.77
Log Po/w (WLOGP) :	0.9
Log Po/w (MLOGP) :	0.38
Log Po/w (SILICOS-IT) :	0.65
Consensus Log Po/w :	0.74

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.07
Solubility :	10.2 mg/ml ; 0.0854 mol/l
Class :	Very soluble
Log S (Ali) :	-0.85
Solubility :	17.0 mg/ml ; 0.141 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.17
Solubility :	8.04 mg/ml ; 0.067 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.26

Signal Word:	Danger	Class:	6.1,3
Precautionary Statements:	P210-P233-P240-P241-P242-P243-P261-P264-P270-P271-P280-P301+P310+P330-P303+P361+P353-P304+P340+P311-P305+P351+P338-P332+P313-P337+P313-P370+P378-P403+P233-P403+P235-P405-P501	UN#:	3275
Hazard Statements:	H226-H301+H311+H331-H315-H319-H335	Packing Group:	Ⅱ
GHS Pictogram:

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