CAS RN: 188396-77-2
Paliroden
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250607 | 1mg / 5mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS188396-77-2
- Purity/Analytical Methods: >99.0%
188396-77-2 / 1-[2-(4-phenylphenyl)ethyl]-4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine
Basic Information
CAS
188396-77-2
Multi CAS
No
Molecular Formula
C26H24F3N
Molecular Weight
407.500000
Exact Mass
407.186084
SMILES
C1CN(CC=C1C2=CC(=CC=C2)C(F)(F)F)CCC3=CC=C(C=C3)C4=CC=CC=C4
InChI
InChI=1S/C26H24F3N/c27-26(28,29)25-8-4-7-24(19-25)23-14-17-30(18-15-23)16-13-20-9-11-22(12-10-20)21-5-2-1-3-6-21/h1-12,14,19H,13,15-18H2
InChIKey
CNEWKIDCGDXBDE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
30
Aromatic heavy atom count
18
Fraction Csp3
0.23
Rotatable bonds
5
H-bond acceptors
1
Molar refractivity
116.06
TPSA
3.24
LogP / Solubility
WLOGP
6.7
MLOGP
5.92
XLogP3
6.6
Consensus LogP
6.41
Log S (ESOL)
-6.7
Class (ESOL)
Insoluble
Log S (Ali)
-7.74
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.47
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.45
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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