CAS RN: 68854-26-2
2-Oxepanone, 7-(2-propenyl)-
Product Availability
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3 package records2 with current stock1 grade group
- Product code: starshine_CAS68854-26-2
- Purity/Analytical Methods: >99.0%
68854-26-2 / 7-prop-2-enyloxepan-2-one
Basic Information
CAS
68854-26-2
Multi CAS
No
Molecular Formula
C9H14O2
Molecular Weight
154.210000
Exact Mass
154.099380
InChI
InChI=1S/C9H14O2/c1-2-5-8-6-3-4-7-9(10)11-8/h2,8H,1,3-7H2
InChIKey
MTXQFIBTASMPHS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Fraction Csp3
0.67
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
43.16
TPSA
26.3
LogP / Solubility
WLOGP
2.05
MLOGP
1.8
XLogP3
2.1
Consensus LogP
1.98
Log S (ESOL)
-1.95
Class (ESOL)
Soluble
Log S (Ali)
-2.3
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.6
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)
-2.21
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2
