![CAS 72258-12-9 ethyl bicyclo[6.1.0]nonane-9-carboxylate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/72258-12-9.gif)
CAS RN: 72258-12-9
ethyl bicyclo[6.1.0]nonane-9-carboxylate
Product Availability
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2 package records2 with current stock1 grade group
- Product code: starshine_CAS72258-12-9
- Purity/Analytical Methods: >99.0%
72258-12-9 / ethyl bicyclo[6.1.0]nonane-9-carboxylate
Basic Information
CAS
72258-12-9
Multi CAS
No
Molecular Formula
C12H20O2
Molecular Weight
196.290000
Exact Mass
196.146330
InChI
InChI=1S/C12H20O2/c1-2-14-12(13)11-9-7-5-3-4-6-8-10(9)11/h9-11H,2-8H2,1H3
InChIKey
BBJMEKIKLYMPDH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Fraction Csp3
0.92
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
54.81
TPSA
26.3
LogP / Solubility
WLOGP
2.77
MLOGP
2.43
XLogP3
3.8
Consensus LogP
3
Log S (ESOL)
-2.67
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.17
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.47
Class (SILICOS-IT)
Poorly 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)
-1.95
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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