2-((5-Chloropyridin-2-yl)amino)-2-oxoacetic acid

Introduction

CAS No. :	552850-73-4	MDL No. :	MFCD12171750
Formula :	C7H5ClN2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UQMUSEDZBHNTTQ-UHFFFAOYSA-N
M.W :	200.58	Pubchem ID :	23087882
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	45.33
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) :	-6.85 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.49
Log Po/w (XLOGP3) :	0.95
Log Po/w (WLOGP) :	0.57
Log Po/w (MLOGP) :	-0.43
Log Po/w (SILICOS-IT) :	0.49
Consensus Log Po/w :	0.41

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.83
Solubility :	3.0 mg/ml ; 0.0149 mol/l
Class :	Very soluble
Log S (Ali) :	-2.2
Solubility :	1.26 mg/ml ; 0.00628 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.02
Solubility :	1.92 mg/ml ; 0.00955 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.76

Signal Word:	Danger	Class:	9
Precautionary Statements:	P260-P264-P273-P301+P312-P305+P351+P338-P314	UN#:	3077
Hazard Statements:	H302-H319-H372-H410	Packing Group:	Ⅲ
GHS Pictogram:

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