2-Amino-5-bromo-N,N-dimethylbenzamide

Introduction

CAS No. :	139253-79-5	MDL No. :	MFCD09037777
Formula :	C9H11BrN2O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	KKABTZZYSDNSKZ-UHFFFAOYSA-N
M.W :	243.10	Pubchem ID :	50999512
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	56.44
TPSA :	46.33 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.67 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.09
Log Po/w (XLOGP3) :	1.57
Log Po/w (WLOGP) :	1.74
Log Po/w (MLOGP) :	1.95
Log Po/w (SILICOS-IT) :	1.24
Consensus Log Po/w :	1.72

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.55
Solubility :	0.692 mg/ml ; 0.00285 mol/l
Class :	Soluble
Log S (Ali) :	-2.15
Solubility :	1.71 mg/ml ; 0.00703 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.96
Solubility :	0.269 mg/ml ; 0.00111 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.46

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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