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CAS RN: 107439-25-8
Bisabola-2,10-diene-1,9-dione
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20260319 | 1mg | Out of stock | Inquiry |
- Product code: starshine_CAS107439-25-8
- Purity/Analytical Methods: >99.0%
107439-25-8 / (6S)-3-methyl-6-[(2R)-6-methyl-4-oxohept-5-en-2-yl]cyclohex-2-en-1-one
2-Cyclohexen-1-one, 6-[(1R)-1,5-dimethyl-3-oxo-4-hexen-1-yl]-3-methyl-, (6S)-rel- | Bisabola-2,10-diene-1,9-dione | (6S)-3-methyl-6-[(2R)-6-methyl-4-oxohept-5-en-2-yl]cyclohex-2-en-1-one
Basic Information
CAS
107439-25-8
Multi CAS
Yes
Molecular Formula
C15H22O2
Molecular Weight
234.330000
Exact Mass
234.161980
SMILES
CC1=CC(=O)[C@@H](CC1)[C@H](C)CC(=O)C=C(C)C
InChI
InChI=1S/C15H22O2/c1-10(2)7-13(16)9-12(4)14-6-5-11(3)8-15(14)17/h7-8,12,14H,5-6,9H2,1-4H3/t12-,14+/m1/s1
InChIKey
GJMJFKHIALXTFH-OCCSQVGLSA-N
Synonyms
2-Cyclohexen-1-one, 6-[(1R)-1,5-dimethyl-3-oxo-4-hexen-1-yl]-3-methyl-, (6S)-rel-
Bisabola-2,10-diene-1,9-dione
(6S)-3-methyl-6-[(2R)-6-methyl-4-oxohept-5-en-2-yl]cyclohex-2-en-1-one
sesquiterpene spartidienedione
orb1683067
Computed Properties
Structural Parameters
Heavy atom count
17
Fraction Csp3
0.6
Rotatable bonds
4
H-bond acceptors
2
Molar refractivity
69.71
TPSA
34.14
LogP / Solubility
WLOGP
3.47
MLOGP
3.06
XLogP3
2.7
Consensus LogP
3.08
Log S (ESOL)
-3.22
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.99
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.55
Class (SILICOS-IT)
Slightly 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)
-1.68
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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