1-tert-Butyl 3-ethyl 2-oxopyrrolidine-1,3-dicarboxylate

Introduction

CAS No. :	188528-95-2	MDL No. :	MFCD24466252
Formula :	C12H19NO5	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	OFHTXTVNVCVIBX-UHFFFAOYSA-N
M.W :	257.28	Pubchem ID :	11207608
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.75
Num. rotatable bonds :	6
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	67.69
TPSA :	72.91 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) :	-6.84 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.55
Log Po/w (XLOGP3) :	1.45
Log Po/w (WLOGP) :	0.95
Log Po/w (MLOGP) :	0.4
Log Po/w (SILICOS-IT) :	0.87
Consensus Log Po/w :	1.24

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.95
Solubility :	2.87 mg/ml ; 0.0112 mol/l
Class :	Very soluble
Log S (Ali) :	-2.59
Solubility :	0.666 mg/ml ; 0.00259 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.37
Solubility :	11.0 mg/ml ; 0.0428 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.11

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

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