2-Bromo-N,N-dimethylacetamide

Introduction

CAS No. :	5468-77-9	MDL No. :	MFCD12026683
Formula :	C4H8BrNO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	QPIOVNJLOVNTMW-UHFFFAOYSA-N
M.W :	166.02	Pubchem ID :	225544
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.75
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	32.31
TPSA :	20.31 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) :	-6.95 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.56
Log Po/w (XLOGP3) :	0.51
Log Po/w (WLOGP) :	0.47
Log Po/w (MLOGP) :	0.68
Log Po/w (SILICOS-IT) :	0.22
Consensus Log Po/w :	0.69

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.06
Solubility :	14.5 mg/ml ; 0.0874 mol/l
Class :	Very soluble
Log S (Ali) :	-0.51
Solubility :	51.7 mg/ml ; 0.311 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.19
Solubility :	10.8 mg/ml ; 0.0649 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.48

Signal Word:	Danger	Class:	8
Precautionary Statements:	P260-P264-P270-P280-P301+P312+P330-P301+P330+P331-P303+P361+P353-P304+P340+P310-P305+P351+P338+P310-P362+P364-P405-P501	UN#:	3265
Hazard Statements:	H302+H312-H314	Packing Group:	Ⅲ
GHS Pictogram:

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