Ethyl 5-oxopyrrolidine-3-carboxylate

Introduction

CAS No. :	60298-18-2	MDL No. :	MFCD08274999
Formula :	C7H11NO3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	QWMPXTNXXREMCK-UHFFFAOYSA-N
M.W :	157.17	Pubchem ID :	44890818
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.71
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	41.85
TPSA :	55.4 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) :	-7.64 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.54
Log Po/w (XLOGP3) :	-0.53
Log Po/w (WLOGP) :	-0.7
Log Po/w (MLOGP) :	-0.2
Log Po/w (SILICOS-IT) :	0.65
Consensus Log Po/w :	0.15

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.28
Solubility :	82.0 mg/ml ; 0.522 mol/l
Class :	Very soluble
Log S (Ali) :	-0.16
Solubility :	108.0 mg/ml ; 0.685 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.17
Solubility :	10.7 mg/ml ; 0.0681 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.18

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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