Ethyl 2-((5-chloropyridin-2-yl)amino)-2-oxoacetate hydrochloride

Introduction

CAS No. :	1243308-37-3	MDL No. :	MFCD02625495
Formula :	C9H10Cl2N2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AZWJPQKNPCTYCU-UHFFFAOYSA-N
M.W :	265.09	Pubchem ID :	66744879
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	61.42
TPSA :	68.29 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) :	-6.18 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.44
Log Po/w (WLOGP) :	1.85
Log Po/w (MLOGP) :	0.48
Log Po/w (SILICOS-IT) :	1.32
Consensus Log Po/w :	1.22

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.97
Solubility :	0.285 mg/ml ; 0.00108 mol/l
Class :	Soluble
Log S (Ali) :	-3.52
Solubility :	0.0806 mg/ml ; 0.000304 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.13
Solubility :	0.197 mg/ml ; 0.000741 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.08

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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