4-((5-Bromopyridin-2-yl)amino)-4-oxobutanoic acid

Introduction

CAS No. :	188011-69-0	MDL No. :	MFCD00116442
Formula :	C9H9BrN2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XFYYQDHEDOXWGA-UHFFFAOYSA-N
M.W :	273.08	Pubchem ID :	647833
Synonyms :	Abrasin	Chemical Name :	4-((5-Bromopyridin-2-yl)amino)-4-oxobutanoic acid

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	57.64
TPSA :	79.29 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) :	-7.63 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.86
Log Po/w (XLOGP3) :	0.48
Log Po/w (WLOGP) :	1.46
Log Po/w (MLOGP) :	0.34
Log Po/w (SILICOS-IT) :	1.21
Consensus Log Po/w :	0.87

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-1.8
Solubility :	4.31 mg/ml ; 0.0158 mol/l
Class :	Very soluble
Log S (Ali) :	-1.71
Solubility :	5.27 mg/ml ; 0.0193 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.06
Solubility :	0.237 mg/ml ; 0.000869 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.9

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H319	Packing Group:	N/A
GHS Pictogram:

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