CAS RN: 14660-91-4
NEOXANTHIN
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250521 | 1mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS14660-91-4
- Purity/Analytical Methods: >99.0%
14660-91-4 / trans-(1R,3S)-6-[(3E,5E,7E,9E,11E,13E,15Z,17E)-18-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenylidene]-1,5,5-trimethylcyclohexane-1,3-diol
Basic Information
CAS
14660-91-4
Multi CAS
No
Molecular Formula
C40H56O4
Molecular Weight
600.900000
Exact Mass
600.417860
SMILES
C/C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C=C1[C@](C[C@H](CC1(C)C)O)(C)O)/C=C/C=C(/C)\C=C\[C@]23[C@](O2)(C[C@H](CC3(C)C)O)C
InChI
InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-22-35-36(5,6)25-33(41)27-38(35,9)43)15-11-12-16-30(2)18-14-20-32(4)23-24-40-37(7,8)26-34(42)28-39(40,10)44-40/h11-21,23-24,33-34,41-43H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,24-23+,29-15+,30-16+,31-19+,32-20-/t22?,33-,34-,38+,39+,40-/m0/s1
InChIKey
PGYAYSRVSAJXTE-FTLOKQSXSA-N
Computed Properties
Structural Parameters
Heavy atom count
44
Fraction Csp3
0.53
Rotatable bonds
9
H-bond acceptors
4
H-bond donors
3
Molar refractivity
184.07
TPSA
73.22
LogP / Solubility
WLOGP
8.72
MLOGP
7.72
XLogP3
8.7
Consensus LogP
8.38
Log S (ESOL)
-8.46
Class (ESOL)
Insoluble
Log S (Ali)
-10.78
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.88
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)
-0.2
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6.5
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- CAS RN: 14663-53-7
- Product Code: starshine_CAS14663-53-7
- Purity/Analytical method: >99.0%
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