CAS RN: 799812-93-4
(5Z,8Z,11Z,14Z-eicosatetraenoyl) CoenzyMe A (aMMoniuM salt)
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.20260327 | 5mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS799812-93-4
- Purity/Analytical Methods: >99.0%
799812-93-4 / S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenethioate;azane
Basic Information
CAS
799812-93-4
Multi CAS
Yes
Molecular Formula
C41H69N8O17P3S
Molecular Weight
1071.000000
Exact Mass
1070.371425
InChI
InChI=1S/C41H66N7O17P3S.3H3N/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48;;;/h8-9,11-12,14-15,17-18,28-30,34-36,40,51-52H,4-7,10,13,16,19-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56);3*1H3/b9-8-,12-11-,15-14-,18-17-;;;/t30-,34?,35+,36+,40-;;;/m1.../s1
InChIKey
WINHAGOPPOAZSF-SCFPSPBGSA-N
Computed Properties
Structural Parameters
Heavy atom count
70
Aromatic heavy atom count
9
Fraction Csp3
0.61
Rotatable bonds
33
H-bond acceptors
20
H-bond donors
10
Molar refractivity
260.52
TPSA
398.63
LogP / Solubility
WLOGP
4.97
MLOGP
4.48
XLogP3
4.97
Consensus LogP
4.81
Log S (ESOL)
-7.53
Class (ESOL)
Insoluble
Log S (Ali)
-11.93
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-14.71
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-5.72
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
7.5
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