CAS RN: 1049674-06-7
8-Hydroxydigitoxigenin
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.20260506 | 5mg | Out of stock | 30 business days | Inquiry |
- Product code: starshine_CAS1049674-06-7
- Purity/Analytical Methods: >99.0%
1049674-06-7 / 3-[(3S,5R,8S,9R,10S,13R,14R,17R)-3,8,14-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
SCHEMBL30278434
Basic Information
CAS
1049674-06-7
Multi CAS
Yes
Molecular Formula
C23H34O5
Molecular Weight
390.500000
Exact Mass
390.240624
SMILES
C[C@]12CC[C@@H](C[C@H]1CC[C@@]3([C@@H]2CC[C@]4([C@@]3(CC[C@@H]4C5=CC(=O)OC5)O)C)O)O
InChI
InChI=1S/C23H34O5/c1-20-7-4-16(24)12-15(20)3-9-22(26)18(20)6-8-21(2)17(5-10-23(21,22)27)14-11-19(25)28-13-14/h11,15-18,24,26-27H,3-10,12-13H2,1-2H3/t15-,16+,17-,18-,20+,21-,22+,23-/m1/s1
InChIKey
DLJAGQZQTFSTKM-BGKNSHFJSA-N
Synonyms
SCHEMBL30278434
Computed Properties
Structural Parameters
Heavy atom count
28
Fraction Csp3
0.87
Rotatable bonds
1
H-bond acceptors
5
H-bond donors
3
Molar refractivity
103.19
TPSA
86.99
LogP / Solubility
WLOGP
2.72
MLOGP
2.42
XLogP3
1.7
Consensus LogP
2.28
Log S (ESOL)
-3.91
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.73
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.58
Class (SILICOS-IT)
Slightly 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
Yes
Log Kp (skin permeation)
-3.17
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
7.5
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