CAS RN: 516-85-8
DEHYDROERGOSTEROL
Product Availability
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1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20260223 | 1mg | In stock | Shanghai | Inquiry |
- Product code: starshine_CAS516-85-8
- Purity/Analytical Methods: >99.0%
516-85-8 / (3S,10S,13R,14R,17R)-17-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-ol
Basic Information
CAS
516-85-8
Multi CAS
Yes
Molecular Formula
C28H42O
Molecular Weight
394.600000
Exact Mass
394.323566
InChI
InChI=1S/C28H42O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,14,18-20,22,24-25,29H,11-13,15-17H2,1-6H3/t19-,20+,22-,24+,25-,27-,28+/m0/s1
InChIKey
QSVJYFLQYMVBDR-DWXTZQHLSA-N
Computed Properties
Structural Parameters
Heavy atom count
29
Fraction Csp3
0.71
Rotatable bonds
4
H-bond acceptors
1
H-bond donors
1
Molar refractivity
123.46
TPSA
20.23
LogP / Solubility
WLOGP
7.25
MLOGP
6.4
XLogP3
6.9
Consensus LogP
6.85
Log S (ESOL)
-6.59
Class (ESOL)
Insoluble
Log S (Ali)
-8.03
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.72
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)
0.02
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
6.5
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