CAS RN: 438536-34-6
3(20)-Phytene-1,2-diol
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20251211 | 5mg | Out of stock | Inquiry |
- Product code: starshine_CAS438536-34-6
- Purity/Analytical Methods: >99.0%
438536-34-6 / 7,11,15-trimethyl-3-methylidenehexadecane-1,2-diol
Basic Information
CAS
438536-34-6
Multi CAS
Yes
Molecular Formula
C20H40O2
Molecular Weight
312.500000
Exact Mass
312.302831
InChI
InChI=1S/C20H40O2/c1-16(2)9-6-10-17(3)11-7-12-18(4)13-8-14-19(5)20(22)15-21/h16-18,20-22H,5-15H2,1-4H3
InChIKey
KDJDYRMHRJLXAB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Fraction Csp3
0.9
Rotatable bonds
14
H-bond acceptors
2
H-bond donors
2
Molar refractivity
96.95
TPSA
40.46
LogP / Solubility
WLOGP
5.33
MLOGP
4.71
XLogP3
7.3
Consensus LogP
5.78
Log S (ESOL)
-4.21
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.97
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-7.8
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-0.84
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
No
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4
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