2,6,6-Trimethyl-2-cyclohexene-1,4-dione

Introduction

CAS No. :	1125-21-9	MDL No. :	MFCD00043119
Formula :	C9H12O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AYJXHIDNNLJQDT-UHFFFAOYSA-N
M.W :	152.19	Pubchem ID :	62374
Synonyms :	4-Oxoisophorone	Chemical Name :	2,6,6-Trimethyl-2-cyclohexene-1,4-dione

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.56
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	42.93
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) :	-6.52 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.73
Log Po/w (XLOGP3) :	1.0
Log Po/w (WLOGP) :	1.5
Log Po/w (MLOGP) :	0.87
Log Po/w (SILICOS-IT) :	2.25
Consensus Log Po/w :	1.47

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.41
Solubility :	5.87 mg/ml ; 0.0386 mol/l
Class :	Very soluble
Log S (Ali) :	-1.31
Solubility :	7.53 mg/ml ; 0.0494 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.21
Solubility :	0.941 mg/ml ; 0.00618 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.63

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280	UN#:	N/A
Hazard Statements:	H317	Packing Group:	N/A
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine