Bicyclo[2.2.2]octane-2,5-dione

Introduction

CAS No. :	57346-05-1	MDL No. :	MFCD24504367
Formula :	C8H10O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WMJKUNDVKHUCMV-UHFFFAOYSA-N
M.W :	138.16	Pubchem ID :	13570060
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.75
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	36.74
TPSA :	34.14 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) :	-7.2 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.22
Log Po/w (XLOGP3) :	-0.08
Log Po/w (WLOGP) :	0.94
Log Po/w (MLOGP) :	0.65
Log Po/w (SILICOS-IT) :	1.9
Consensus Log Po/w :	0.92

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.65
Solubility :	31.2 mg/ml ; 0.226 mol/l
Class :	Very soluble
Log S (Ali) :	-0.19
Solubility :	90.2 mg/ml ; 0.653 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.39
Solubility :	5.69 mg/ml ; 0.0412 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.97

Signal Word:	Danger	Class:	8
Precautionary Statements:	P264-P270-P280-P301+P312+P330-P305+P351+P338+P310-P501	UN#:	1759
Hazard Statements:	H302-H318	Packing Group:	Ⅲ
GHS Pictogram:

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