![CAS 2225-98-1 3,8,8-trimethyl-4-oxatricyclo[5.1.0.03,5]octane molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2225-98-1.gif)
CAS RN: 2225-98-1
3,8,8-trimethyl-4-oxatricyclo[5.1.0.03,5]octane
Product Availability
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3 package records0 with current stock1 grade group
- Product code: starshine_CAS2225-98-1
- Purity/Analytical Methods: >99.0%
2225-98-1 / 3,8,8-trimethyl-4-oxatricyclo[5.1.0.03,5]octane
Basic Information
CAS
2225-98-1
Multi CAS
No
Molecular Formula
C10H16O
Molecular Weight
152.230000
Exact Mass
152.120115
SMILES
CC1(C2C1CC3(C(C2)O3)C)C
InChI
InChI=1S/C10H16O/c1-9(2)6-4-8-10(3,11-8)5-7(6)9/h6-8H,4-5H2,1-3H3
InChIKey
AGHSZSJVJPSERC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Fraction Csp3
1
H-bond acceptors
1
Molar refractivity
43.27
TPSA
12.53
LogP / Solubility
WLOGP
2.21
MLOGP
1.94
XLogP3
2.1
Consensus LogP
2.08
Log S (ESOL)
-2.18
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.4
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.48
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)
-2.08
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
3.5
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