2-Bromo-2-methylpropanamide

Introduction

CAS No. :	7462-74-0	MDL No. :	MFCD08234837
Formula :	C4H8BrNO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	WTRIMJTZOOLIFZ-UHFFFAOYSA-N
M.W :	166.02	Pubchem ID :	101235
Synonyms :		Chemical Name :	2-Bromo-2-methylpropanamide

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.75
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	32.16
TPSA :	43.09 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) :	-6.94 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.09
Log Po/w (XLOGP3) :	0.52
Log Po/w (WLOGP) :	0.65
Log Po/w (MLOGP) :	0.68
Log Po/w (SILICOS-IT) :	0.27
Consensus Log Po/w :	0.64

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.13
Solubility :	12.3 mg/ml ; 0.074 mol/l
Class :	Very soluble
Log S (Ali) :	-1.0
Solubility :	16.8 mg/ml ; 0.101 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.14
Solubility :	12.1 mg/ml ; 0.0729 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.43

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P301+P310	UN#:	2811
Hazard Statements:	H301	Packing Group:	Ⅲ
GHS Pictogram:

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