Ethyl 2-oxo-2-((2-oxo-2-phenylethyl)amino)acetate

Introduction

CAS No. :	84978-66-5	MDL No. :	MFCD22493454
Formula :	C12H13NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FJIIFNUNDAWHGH-UHFFFAOYSA-N
M.W :	235.24	Pubchem ID :	12830685
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	7
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	60.15
TPSA :	72.47 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.6 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.98
Log Po/w (XLOGP3) :	1.6
Log Po/w (WLOGP) :	0.55
Log Po/w (MLOGP) :	0.54
Log Po/w (SILICOS-IT) :	1.49
Consensus Log Po/w :	1.23

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.11
Solubility :	1.84 mg/ml ; 0.00784 mol/l
Class :	Soluble
Log S (Ali) :	-2.73
Solubility :	0.435 mg/ml ; 0.00185 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.24
Solubility :	0.135 mg/ml ; 0.000575 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.64

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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