Diethyl 4-oxocyclohexane-1,1-dicarboxylate

Introduction

CAS No. :	55704-60-4	MDL No. :	MFCD00177942
Formula :	C12H18O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GDAVCKWOYPPSEU-UHFFFAOYSA-N
M.W :	242.27	Pubchem ID :	2776071
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.75
Num. rotatable bonds :	6
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	60.19
TPSA :	69.67 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) :	-7.14 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.49
Log Po/w (XLOGP3) :	0.9
Log Po/w (WLOGP) :	1.24
Log Po/w (MLOGP) :	0.81
Log Po/w (SILICOS-IT) :	2.17
Consensus Log Po/w :	1.52

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.51
Solubility :	7.43 mg/ml ; 0.0307 mol/l
Class :	Very soluble
Log S (Ali) :	-1.95
Solubility :	2.73 mg/ml ; 0.0113 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.39
Solubility :	0.978 mg/ml ; 0.00404 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.43

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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