Ethyl 1-ethyl-4-oxocyclohexanecarboxylate

Introduction

CAS No. :	59032-71-2	MDL No. :	N/A
Formula :	C11H18O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DHQTYJFKOHBZOM-UHFFFAOYSA-N
M.W :	198.26	Pubchem ID :	21911982
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.82
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	54.1
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) :	-6.56 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.34
Log Po/w (XLOGP3) :	1.34
Log Po/w (WLOGP) :	2.09
Log Po/w (MLOGP) :	1.49
Log Po/w (SILICOS-IT) :	2.66
Consensus Log Po/w :	1.98

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.65
Solubility :	4.44 mg/ml ; 0.0224 mol/l
Class :	Very soluble
Log S (Ali) :	-1.85
Solubility :	2.78 mg/ml ; 0.014 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.7
Solubility :	0.394 mg/ml ; 0.00199 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.09

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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