Methyl 1-Benzyl-5-oxo-3-pyrrolidinecarboxylate

Introduction

CAS No. :	51535-00-3	MDL No. :	MFCD00003196
Formula :	C13H15NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WTRWSSDZHQOPJI-UHFFFAOYSA-N
M.W :	233.26	Pubchem ID :	98909
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.38
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	66.43
TPSA :	46.61 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.19 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.3
Log Po/w (XLOGP3) :	0.75
Log Po/w (WLOGP) :	0.68
Log Po/w (MLOGP) :	1.33
Log Po/w (SILICOS-IT) :	1.79
Consensus Log Po/w :	1.37

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.76
Solubility :	4.09 mg/ml ; 0.0175 mol/l
Class :	Very soluble
Log S (Ali) :	-1.31
Solubility :	11.5 mg/ml ; 0.0492 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.99
Solubility :	0.239 mg/ml ; 0.00103 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.17

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P270-P301+P312-P330	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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