766-36-9|3-Ethyl-4-methyl-2,5-dihydro-1H-pyrrol-2-one

Introduction

CAS No. :	766-36-9	MDL No. :	MFCD00173861
Formula :	C7H11NO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	YCTNTSVMJWIYTQ-UHFFFAOYSA-N
M.W :	125.17	Pubchem ID :	854146
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.57
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	40.09
TPSA :	29.1 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) :	-6.8 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.68
Log Po/w (XLOGP3) :	0.37
Log Po/w (WLOGP) :	0.46
Log Po/w (MLOGP) :	0.72
Log Po/w (SILICOS-IT) :	1.65
Consensus Log Po/w :	0.98

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.78
Solubility :	20.6 mg/ml ; 0.165 mol/l
Class :	Very soluble
Log S (Ali) :	-0.55
Solubility :	35.6 mg/ml ; 0.284 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.04
Solubility :	1.15 mg/ml ; 0.0092 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.13

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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