Diethyl 2,5-dioxobicyclo[2.2.2]octane-1,4-dicarboxylate

Introduction

CAS No. :	843-59-4	MDL No. :	MFCD00213759
Formula :	C14H18O6	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ZRMZQKZRZQCGJV-UHFFFAOYSA-N
M.W :	282.29	Pubchem ID :	300816
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.71
Num. rotatable bonds :	6
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	67.63
TPSA :	86.74 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) :	-7.69 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.89
Log Po/w (XLOGP3) :	0.47
Log Po/w (WLOGP) :	0.81
Log Po/w (MLOGP) :	0.44
Log Po/w (SILICOS-IT) :	2.41
Consensus Log Po/w :	1.21

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.49
Solubility :	9.13 mg/ml ; 0.0323 mol/l
Class :	Very soluble
Log S (Ali) :	-1.86
Solubility :	3.89 mg/ml ; 0.0138 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.81
Solubility :	0.435 mg/ml ; 0.00154 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.93

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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