8028-89-5 / 3,5-dimethylcyclopentane-1,2-dione
Basic Information
CAS
8028-89-5
Multi CAS
No
Molecular Formula
C7H10O2
Molecular Weight
126.150000
Exact Mass
126.068080
InChI
InChI=1S/C7H10O2/c1-4-3-5(2)7(9)6(4)8/h4-5H,3H2,1-2H3
InChIKey
MIDXCONKKJTLDX-UHFFFAOYSA-N
Physical Properties
Melting Point
91 - 92 °C
Density
0.5 g/ml at 20°
Physical Description
Solid
light yellow to yellowish brown powder with a maple, burnt sugar odour
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
9
Fraction Csp3
0.71
H-bond acceptors
2
Molar refractivity
32.96
TPSA
34.14
LogP / Solubility
WLOGP
0.8
MLOGP
0.7
XLogP3
0.7
Consensus LogP
0.73
Log S (ESOL)
-1.13
Class (ESOL)
Soluble
Log S (Ali)
-1.17
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.14
Class (SILICOS-IT)
Soluble
ADME
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)
-2.92
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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