1-Benzyl 3-ethyl 4-oxopyrrolidine-1,3-dicarboxylate

Introduction

CAS No. :	51814-19-8	MDL No. :	MFCD09878816
Formula :	C15H17NO5	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	FRNZCPLVDNHRIH-UHFFFAOYSA-N
M.W :	291.30	Pubchem ID :	15043278
Synonyms :

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.4
Num. rotatable bonds :	7
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	77.72
TPSA :	72.91 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.9 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.34
Log Po/w (XLOGP3) :	1.66
Log Po/w (WLOGP) :	0.85
Log Po/w (MLOGP) :	0.93
Log Po/w (SILICOS-IT) :	1.63
Consensus Log Po/w :	1.48

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.44
Solubility :	1.05 mg/ml ; 0.00362 mol/l
Class :	Soluble
Log S (Ali) :	-2.8
Solubility :	0.457 mg/ml ; 0.00157 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.07
Solubility :	0.249 mg/ml ; 0.000853 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.06

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

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