CAS RN: 502-99-8
3,7-dimethylocta-1,3,7-triene
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20251104 | 1mg | In stock | Shanghai, Shandong | Inquiry |
- Product code: starshine_CAS502-99-8
- Purity/Analytical Methods: >99.0%
502-99-8 / 3,7-dimethylocta-1,3,7-triene
Basic Information
CAS
502-99-8
Multi CAS
Yes
Molecular Formula
C10H16
Molecular Weight
136.230000
Exact Mass
136.125201
InChI
InChI=1S/C10H16/c1-5-10(4)8-6-7-9(2)3/h5,8H,1-2,6-7H2,3-4H3
InChIKey
XJPBRODHZKDRCB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Fraction Csp3
0.4
Rotatable bonds
4
Molar refractivity
48
TPSA
0.0000
LogP / Solubility
WLOGP
3.48
MLOGP
3.05
XLogP3
4.3
Consensus LogP
3.61
Log S (ESOL)
-2.61
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.19
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.91
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)
-1.08
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
1.5
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