Ethyl 2-methyl-4-oxocyclohex-2-enecarboxylate

Introduction

CAS No. :	487-51-4	MDL No. :	MFCD00001582
Formula :	C10H14O3	Boiling Point :	No data available
Linear Structure Formula :	COCH2CH2CHCO2C2H5CCH3CH	InChI Key :	VLTANIMRIRCCOQ-UHFFFAOYSA-N
M.W :	182.22	Pubchem ID :	79020
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.6
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	49.08
TPSA :	43.37 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) :	-6.89 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.15
Log Po/w (XLOGP3) :	0.74
Log Po/w (WLOGP) :	1.47
Log Po/w (MLOGP) :	1.1
Log Po/w (SILICOS-IT) :	1.88
Consensus Log Po/w :	1.47

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.24
Solubility :	10.5 mg/ml ; 0.0578 mol/l
Class :	Very soluble
Log S (Ali) :	-1.23
Solubility :	10.7 mg/ml ; 0.0589 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.82
Solubility :	2.73 mg/ml ; 0.015 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.33

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

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