Ethyl 3-morpholino-3-oxopropanoate

Introduction

CAS No. :	37714-64-0	MDL No. :	MFCD05666088
Formula :	C9H15NO4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	VZSROXUCXBXPBM-UHFFFAOYSA-N
M.W :	201.22	Pubchem ID :	2785816
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.78
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	52.64
TPSA :	55.84 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) :	-7.71 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.06
Log Po/w (XLOGP3) :	-0.26
Log Po/w (WLOGP) :	-0.58
Log Po/w (MLOGP) :	-0.38
Log Po/w (SILICOS-IT) :	0.73
Consensus Log Po/w :	0.31

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.59
Solubility :	51.3 mg/ml ; 0.255 mol/l
Class :	Very soluble
Log S (Ali) :	-0.45
Solubility :	70.7 mg/ml ; 0.352 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.91
Solubility :	25.0 mg/ml ; 0.124 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.93

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

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