CAS RN: 51744-66-2
5,6-trans-Ergocalciferol
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251126 | 5mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS51744-66-2
- Purity/Analytical Methods: >99.0%
51744-66-2 / 3-[2-[1-(5,6-dimethylhept-3-en-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
Basic Information
CAS
51744-66-2
Multi CAS
Yes
Molecular Formula
C28H44O
Molecular Weight
396.600000
Exact Mass
396.339216
InChI
InChI=1S/C28H44O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h9-10,12-13,19-20,22,25-27,29H,4,7-8,11,14-18H2,1-3,5-6H3
InChIKey
MECHNRXZTMCUDQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
29
Fraction Csp3
0.71
Rotatable bonds
5
H-bond acceptors
1
H-bond donors
1
Molar refractivity
125.64
TPSA
20.23
LogP / Solubility
WLOGP
7.64
MLOGP
6.75
XLogP3
7.4
Consensus LogP
7.26
Log S (ESOL)
-6.78
Class (ESOL)
Insoluble
Log S (Ali)
-8.33
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.18
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
0.29
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5.5
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