2-Bromopropanamide

Introduction

CAS No. :	5875-25-2	MDL No. :	MFCD00012376
Formula :	C3H6BrNO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	AUHYZQCEIVEMFH-UHFFFAOYSA-N
M.W :	151.99	Pubchem ID :	101118
Synonyms :		Chemical Name :	2-Bromopropanamide

Physicochemical Properties

Num. heavy atoms :	6
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.67
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	27.31
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) :	-6.99 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.88
Log Po/w (XLOGP3) :	0.33
Log Po/w (WLOGP) :	0.26
Log Po/w (MLOGP) :	0.29
Log Po/w (SILICOS-IT) :	0.12
Consensus Log Po/w :	0.37

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.92
Solubility :	18.1 mg/ml ; 0.119 mol/l
Class :	Very soluble
Log S (Ali) :	-0.8
Solubility :	24.2 mg/ml ; 0.159 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.74
Solubility :	27.7 mg/ml ; 0.182 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:	8,6.1
Precautionary Statements:	P264-P270-P280-P303+P361+P353-P304+P340-P305+P351+P338-P310-P330-P331-P363-P405-P501	UN#:	2923
Hazard Statements:	H301-H314	Packing Group:	Ⅱ
GHS Pictogram:

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