5,5-Dimethylcyclohexane-1,3-dione

Introduction

CAS No. :	126-81-8	MDL No. :	MFCD00001588
Formula :	C8H12O2	Boiling Point :	-
Linear Structure Formula :	CH2(COCH2)2C(CH3)2	InChI Key :	BADXJIPKFRBFOT-UHFFFAOYSA-N
M.W :	140.18	Pubchem ID :	31358
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 :	38.6
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) :	-6.58 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.42
Log Po/w (XLOGP3) :	0.81
Log Po/w (WLOGP) :	1.33
Log Po/w (MLOGP) :	0.65
Log Po/w (SILICOS-IT) :	2.21
Consensus Log Po/w :	1.28

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.22
Solubility :	8.46 mg/ml ; 0.0603 mol/l
Class :	Very soluble
Log S (Ali) :	-1.11
Solubility :	10.9 mg/ml ; 0.0779 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.06
Solubility :	1.22 mg/ml ; 0.00869 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.58

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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