CAS RN: 53839-71-7
Viaminate
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250911 | 100mg / 250mg / 1g | Confirm by inquiry | Shanghai, Shandong | Inquiry |
- Product code: starshine_CAS53839-71-7
- Purity/Analytical Methods: >99.0%
53839-71-7 / ethyl 4-[[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]benzoate
Basic Information
CAS
53839-71-7
Multi CAS
Yes
Molecular Formula
C29H37NO3
Molecular Weight
447.600000
Exact Mass
447.277344
InChI
InChI=1S/C29H37NO3/c1-7-33-28(32)24-14-16-25(17-15-24)30-27(31)20-22(3)11-8-10-21(2)13-18-26-23(4)12-9-19-29(26,5)6/h8,10-11,13-18,20H,7,9,12,19H2,1-6H3,(H,30,31)/b11-8+,18-13+,21-10+,22-20+
InChIKey
VRSMJNVXOITYPE-FSDIUQKZSA-N
Computed Properties
Structural Parameters
Heavy atom count
33
Aromatic heavy atom count
6
Fraction Csp3
0.38
Rotatable bonds
8
H-bond acceptors
3
H-bond donors
1
Molar refractivity
137.15
TPSA
55.4
LogP / Solubility
WLOGP
7.33
MLOGP
6.48
XLogP3
7.8
Consensus LogP
7.2
Log S (ESOL)
-6.84
Class (ESOL)
Insoluble
Log S (Ali)
-8.53
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.62
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
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.24
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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- CAS RN: 53841-99-9
- Product Code: SSC-161246
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![CAS 53841-99-9 7-BROMO-1,3,4,5-TETRAHYDRO-BENZO[B]AZEPIN-2-ONE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/53841-99-9.gif)
