CAS RN: 215095-77-5
(9,16b)-9,11-Epoxy-16,17,21-trihydroxypregna-1,4-diene-3,20-dione
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.20260525 | 100mg / 250mg / 500mg / 1g / 5g / 10g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS215095-77-5
- Purity/Analytical Methods: >99.0%
215095-77-5 / (2S,10S,11S,13R,14S,15S)-13,14-dihydroxy-14-(2-hydroxyacetyl)-2,15-dimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-5-one
Basic Information
CAS
215095-77-5
Multi CAS
No
Molecular Formula
C21H26O6
Molecular Weight
374.400000
Exact Mass
374.172939
SMILES
C[C@]12CC3C4(O3)[C@H]([C@@H]1C[C@H]([C@@]2(C(=O)CO)O)O)CCC5=CC(=O)C=C[C@]45C
InChI
InChI=1S/C21H26O6/c1-18-6-5-12(23)7-11(18)3-4-13-14-8-15(24)20(26,16(25)10-22)19(14,2)9-17-21(13,18)27-17/h5-7,13-15,17,22,24,26H,3-4,8-10H2,1-2H3/t13-,14-,15+,17?,18-,19-,20-,21?/m0/s1
InChIKey
MJJGOAZIKWEYHG-BMVKDYALSA-N
Computed Properties
Structural Parameters
Heavy atom count
27
Fraction Csp3
0.71
Rotatable bonds
2
H-bond acceptors
6
H-bond donors
3
Molar refractivity
94.55
TPSA
107.36
LogP / Solubility
WLOGP
0.69
MLOGP
0.63
XLogP3
1.1
Consensus LogP
0.81
Log S (ESOL)
-2.46
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.13
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-2.91
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.51
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
8.5
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