2-Bromoacetamide

Introduction

CAS No. :	683-57-8	MDL No. :	MFCD00008025
Formula :	C2H4BrNO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JUIKUQOUMZUFQT-UHFFFAOYSA-N
M.W :	137.96	Pubchem ID :	69632
Synonyms :

Physicochemical Properties

Num. heavy atoms :	5
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.5
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	22.51
TPSA :	43.09 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.51 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.58
Log Po/w (XLOGP3) :	-0.52
Log Po/w (WLOGP) :	-0.13
Log Po/w (MLOGP) :	-0.14
Log Po/w (SILICOS-IT) :	0.11
Consensus Log Po/w :	-0.02

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.3
Solubility :	68.9 mg/ml ; 0.499 mol/l
Class :	Very soluble
Log S (Ali) :	0.08
Solubility :	167.0 mg/ml ; 1.21 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.7
Solubility :	27.7 mg/ml ; 0.201 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.56

Signal Word:	Danger	Class:	8,6.1
Precautionary Statements:	P280-P301+P310-P305+P351+P338-P310	UN#:	2923
Hazard Statements:	H301-H314	Packing Group:	Ⅱ
GHS Pictogram:

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