CAS RN: 796854-35-8
WAY-204688
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.20251117 | 1mg / 5mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS796854-35-8
- Purity/Analytical Methods: >99.0%
796854-35-8 / (2S)-2-[(S)-(2-methoxyphenyl)-naphthalen-1-ylmethyl]-2-methyl-3-oxo-3-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]propanenitrile
Basic Information
CAS
796854-35-8
Multi CAS
No
Molecular Formula
C34F3H31N2O2
Molecular Weight
556.600000
Exact Mass
556.233763
InChI
InChI=1S/C34H31F3N2O2/c1-33(22-38,32(40)39-19-17-23(18-20-39)25-11-7-12-26(21-25)34(35,36)37)31(29-14-5-6-16-30(29)41-2)28-15-8-10-24-9-3-4-13-27(24)28/h3-16,21,23,31H,17-20H2,1-2H3/t31-,33+/m0/s1
InChIKey
JZPONCMNBSEYQW-CQTOTRCISA-N
Computed Properties
Structural Parameters
Heavy atom count
41
Aromatic heavy atom count
22
Fraction Csp3
0.29
Rotatable bonds
6
H-bond acceptors
3
Molar refractivity
152.5
TPSA
53.33
LogP / Solubility
WLOGP
7.94
MLOGP
7.03
XLogP3
7.8
Consensus LogP
7.59
Log S (ESOL)
-8.29
Class (ESOL)
Insoluble
Log S (Ali)
-9.85
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.58
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.48
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
6
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![CAS 796857-60-8 [3-AMINO-5-(TRIFLUOROMETHYL)PHENYL]BORONIC ACID molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/796857-60-8.gif)
