CAS RN: 799812-82-1
octanoyl 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.20260322 | 5mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS799812-82-1
- Purity/Analytical Methods: >99.0%
799812-82-1 / 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] octanethioate;azane
Basic Information
CAS
799812-82-1
Multi CAS
Yes
Molecular Formula
C29H53N8O17P3S
Molecular Weight
910.800000
Exact Mass
910.246224
InChI
InChI=1S/C29H50N7O17P3S.H3N/c1-4-5-6-7-8-9-20(38)57-13-12-31-19(37)10-11-32-27(41)24(40)29(2,3)15-50-56(47,48)53-55(45,46)49-14-18-23(52-54(42,43)44)22(39)28(51-18)36-17-35-21-25(30)33-16-34-26(21)36;/h16-18,22-24,28,39-40H,4-15H2,1-3H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44);1H3/t18-,22-,23-,24+,28-;/m1./s1
InChIKey
HPXWRGYIVABSRS-QGYZRCADSA-N
Computed Properties
Structural Parameters
Heavy atom count
58
Aromatic heavy atom count
9
Fraction Csp3
0.72
Rotatable bonds
25
H-bond acceptors
20
H-bond donors
10
Molar refractivity
205.5
TPSA
398.63
LogP / Solubility
WLOGP
1.19
MLOGP
1.13
XLogP3
1.19
Consensus LogP
1.17
Log S (ESOL)
-4.7
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.89
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.57
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-7.43
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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