CAS RN: 799813-02-8
hexacosanoyl CoenzyMe A (aMMoniuM salt)
Product Availability
Available package options are listed below.
1 package records1 with current stock
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20260119 | 1mg | In stock | Shanghai | Inquiry |
- Product code: starshine_CAS799813-02-8
- Purity/Analytical Methods: >99.0%
799813-02-8 / triazanium;[(2R,3R,5R)-5-(6-aminopurin-9-yl)-2-[[[[(3R)-4-[[3-(2-hexacosanoylsulfanylethylamino)-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] hydrogen phosphate
Basic Information
CAS
799813-02-8
Multi CAS
Yes
Molecular Formula
C47H95N10O17P3S
Molecular Weight
1197.300000
Exact Mass
1196.581024
InChI
InChI=1S/C47H86N7O17P3S.3H3N/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-38(56)75-31-30-49-37(55)28-29-50-45(59)42(58)47(2,3)33-68-74(65,66)71-73(63,64)67-32-36-41(70-72(60,61)62)40(57)46(69-36)54-35-53-39-43(48)51-34-52-44(39)54;;;/h34-36,40-42,46,57-58H,4-33H2,1-3H3,(H,49,55)(H,50,59)(H,63,64)(H,65,66)(H2,48,51,52)(H2,60,61,62);3*1H3/t36-,40?,41+,42+,46-;;;/m1.../s1
InChIKey
XKPNJROJQZVENY-PQBGVFARSA-N
Computed Properties
Structural Parameters
Heavy atom count
78
Aromatic heavy atom count
9
Fraction Csp3
0.83
Rotatable bonds
43
H-bond acceptors
22
H-bond donors
9
Molar refractivity
294.88
TPSA
481.62
LogP / Solubility
WLOGP
7.28
MLOGP
6.53
XLogP3
7.28
Consensus LogP
7.03
Log S (ESOL)
-9.1
Class (ESOL)
Insoluble
Log S (Ali)
-14.63
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-18.64
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)
-4.86
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
8
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