3-Ethyl-3-methylpyrrolidine-2,5-dione

Introduction

CAS No. :	77-67-8	MDL No. :	MFCD00072123
Formula :	C7H11NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	141.17	Pubchem ID :	-
Synonyms :	CI-366;Zarontin;Emeside, Ethosuccimid, Ethosuximide, Ethylmethylsuccimide, Ethymal, Zarontin.;NSC 64013	Chemical Name :	3-Ethyl-3-methylpyrrolidine-2,5-dione

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.71
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	40.51
TPSA :	46.17 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) :	-6.89 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.22
Log Po/w (XLOGP3) :	0.38
Log Po/w (WLOGP) :	0.07
Log Po/w (MLOGP) :	0.65
Log Po/w (SILICOS-IT) :	1.36
Consensus Log Po/w :	0.74

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.89
Solubility :	18.2 mg/ml ; 0.129 mol/l
Class :	Very soluble
Log S (Ali) :	-0.92
Solubility :	17.2 mg/ml ; 0.122 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.96
Solubility :	1.55 mg/ml ; 0.011 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.43

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P270-P301+P312+P330-P501	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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