3-Ethoxy-2-cyclohexen-1-one

Introduction

CAS No. :	5323-87-5	MDL No. :	MFCD00001580
Formula :	C8H12O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JWCFJPLIRVYENQ-UHFFFAOYSA-N
M.W :	140.18	Pubchem ID :	79216
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.62
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	39.27
TPSA :	26.3 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) :	-6.48 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.96
Log Po/w (XLOGP3) :	0.95
Log Po/w (WLOGP) :	1.66
Log Po/w (MLOGP) :	0.65
Log Po/w (SILICOS-IT) :	1.93
Consensus Log Po/w :	1.43

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-1.18
Solubility :	9.36 mg/ml ; 0.0667 mol/l
Class :	Very soluble
Log S (Ali) :	-1.09
Solubility :	11.4 mg/ml ; 0.0814 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.69
Solubility :	2.85 mg/ml ; 0.0203 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.61

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319	Packing Group:	N/A
GHS Pictogram:

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