CAS RN: 279683-46-4
14-deoxycaesalpin
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.20260519 | 5mg | Out of stock | 30 business days | Inquiry |
- Product code: starshine_CAS279683-46-4
- Purity/Analytical Methods: >99.0%
279683-46-4 / [(1R,2S,4aR,6aS,7R,11aS,11bS)-1-acetyloxy-4a-hydroxy-4,4,7,11b-tetramethyl-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-2-yl] acetate
Basic Information
CAS
279683-46-4
Multi CAS
Yes
Molecular Formula
C24H34O6
Molecular Weight
418.500000
Exact Mass
418.235539
InChI
InChI=1S/C24H34O6/c1-13-16-7-9-24(27)22(4,5)12-20(29-14(2)25)21(30-15(3)26)23(24,6)18(16)11-19-17(13)8-10-28-19/h8,10,13,16,18,20-21,27H,7,9,11-12H2,1-6H3/t13-,16+,18+,20+,21+,23+,24-/m1/s1
InChIKey
JMOFRLILFOJJEZ-ZWZFWQKWSA-N
Computed Properties
Structural Parameters
Heavy atom count
30
Aromatic heavy atom count
5
Fraction Csp3
0.75
Rotatable bonds
2
H-bond acceptors
6
H-bond donors
1
Molar refractivity
109.6
TPSA
85.97
LogP / Solubility
WLOGP
4
MLOGP
3.54
XLogP3
3.7
Consensus LogP
3.75
Log S (ESOL)
-4.94
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.88
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.94
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)
-2.44
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
6.5
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