Ethyl 3-amino-3-oxopropanoate

Introduction

CAS No. :	7597-56-0	MDL No. :	MFCD00043150
Formula :	C5H9NO3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	UVSPVEYCSVXYBB-UHFFFAOYSA-N
M.W :	131.13	Pubchem ID :	238112
Synonyms :		Chemical Name :	Ethyl 3-amino-3-oxopropanoate

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.6
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	30.34
TPSA :	69.39 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) :	-7.37 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.86
Log Po/w (XLOGP3) :	-0.38
Log Po/w (WLOGP) :	-0.58
Log Po/w (MLOGP) :	-0.54
Log Po/w (SILICOS-IT) :	-0.38
Consensus Log Po/w :	-0.2

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.15
Solubility :	92.9 mg/ml ; 0.709 mol/l
Class :	Very soluble
Log S (Ali) :	-0.61
Solubility :	31.9 mg/ml ; 0.243 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.32
Solubility :	62.8 mg/ml ; 0.479 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.33

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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