CAS RN: 800377-20-2
docosahexaenoyl CoenzyMe A (aMMoniuM salt)
Product Availability
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1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20250709 | 1mg | In stock | Inquiry |
- Product code: starshine_CAS800377-20-2
- Purity/Analytical Methods: >99.0%
800377-20-2 / 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] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenethioate;azane
Basic Information
CAS
800377-20-2
Multi CAS
Yes
Molecular Formula
C43H69N8O17P3S
Molecular Weight
1095.000000
Exact Mass
1094.371425
InChI
InChI=1S/C43H66N7O17P3S.H3N/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(52)71-27-26-45-33(51)24-25-46-41(55)38(54)43(2,3)29-64-70(61,62)67-69(59,60)63-28-32-37(66-68(56,57)58)36(53)42(65-32)50-31-49-35-39(44)47-30-48-40(35)50;/h5-6,8-9,11-12,14-15,17-18,20-21,30-32,36-38,42,53-54H,4,7,10,13,16,19,22-29H2,1-3H3,(H,45,51)(H,46,55)(H,59,60)(H,61,62)(H2,44,47,48)(H2,56,57,58);1H3/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-;/t32-,36-,37-,38+,42-;/m1./s1
InChIKey
OPLGQINQDLNZET-KETIHXNWSA-N
Computed Properties
Structural Parameters
Heavy atom count
72
Aromatic heavy atom count
9
Fraction Csp3
0.53
Rotatable bonds
33
H-bond acceptors
20
H-bond donors
10
Molar refractivity
269.57
TPSA
398.63
LogP / Solubility
WLOGP
5.3
MLOGP
4.78
XLogP3
5.3
Consensus LogP
5.13
Log S (ESOL)
-7.89
Class (ESOL)
Insoluble
Log S (Ali)
-12.37
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-15.14
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)
-5.63
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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