CAS RN: 503-93-5
2,6,6-Trimethyl-2,4-cycloheptadien-1-one
Product Availability
Choose a grade to view its available package options.
3 package records2 with current stock1 grade group
- Product code: ICTT1846
- Purity/Analytical Methods: >96.0%(GC)
503-93-5 / 2,6,6-trimethylcyclohepta-2,4-dien-1-one
Basic Information
CAS
503-93-5
Multi CAS
No
Molecular Formula
C10H14O
Molecular Weight
150.220000
Exact Mass
150.104465
InChI
InChI=1S/C10H14O/c1-8-5-4-6-10(2,3)7-9(8)11/h4-6H,7H2,1-3H3
InChIKey
QNGQIURXCUHNAT-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Fraction Csp3
0.5
H-bond acceptors
1
Molar refractivity
46.3
TPSA
17.07
LogP / Solubility
WLOGP
2.49
MLOGP
2.18
XLogP3
2.6
Consensus LogP
2.42
Log S (ESOL)
-2.34
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.59
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.7
Class (SILICOS-IT)
Moderately 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)
-1.87
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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