(S)-1-Benzyl 2-methyl 4-oxopyrrolidine-1,2-dicarboxylate

Introduction

CAS No. :	16217-15-5	MDL No. :	MFCD09608116
Formula :	C14H15NO5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XRFKZAWVKVORNI-LBPRGKRZSA-N
M.W :	277.27	Pubchem ID :	11594288
Synonyms :		Chemical Name :	(S)-1-Benzyl 2-methyl 4-oxopyrrolidine-1,2-dicarboxylate

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.36
Num. rotatable bonds :	6
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	72.91
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) :	-7.19 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.47
Log Po/w (XLOGP3) :	1.13
Log Po/w (WLOGP) :	0.61
Log Po/w (MLOGP) :	0.68
Log Po/w (SILICOS-IT) :	1.25
Consensus Log Po/w :	1.23

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.1
Solubility :	2.22 mg/ml ; 0.008 mol/l
Class :	Soluble
Log S (Ali) :	-2.25
Solubility :	1.54 mg/ml ; 0.00556 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.67
Solubility :	0.593 mg/ml ; 0.00214 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.93

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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