Methyl 2-oxopyrrolidine-3-carboxylate

Introduction

CAS No. :	22049-95-2	MDL No. :	MFCD06254247
Formula :	C6H9NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BFDDWABERUPPIN-UHFFFAOYSA-N
M.W :	143.14	Pubchem ID :	4738123
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.67
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	37.04
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) :	-7.36 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.1
Log Po/w (XLOGP3) :	-0.27
Log Po/w (WLOGP) :	-1.09
Log Po/w (MLOGP) :	-0.55
Log Po/w (SILICOS-IT) :	0.34
Consensus Log Po/w :	-0.09

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.43
Solubility :	53.8 mg/ml ; 0.376 mol/l
Class :	Very soluble
Log S (Ali) :	-0.43
Solubility :	52.6 mg/ml ; 0.368 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.75
Solubility :	25.4 mg/ml ; 0.177 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.86

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

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