CAS RN: 110283-79-9
CI 966
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250503 | 5mg | Out of stock | 30 business days | Inquiry |
- Product code: starshine_CAS110283-79-9
- Purity/Analytical Methods: >99.0%
110283-79-9 / 1-[2-[bis[4-(trifluoromethyl)phenyl]methoxy]ethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid
CI 966 | DTXSID90149194 | 3-Pyridinecarboxylic acid, 1-(2-(bis(4-(trifluoromethyl)phenyl)methoxy)ethyl)-1,2,5,6-tetrahydro-
Basic Information
CAS
110283-79-9
Multi CAS
No
Molecular Formula
C23H21F6NO3
Molecular Weight
473.400000
Exact Mass
473.142563
SMILES
C1CN(CC(=C1)C(=O)O)CCOC(C2=CC=C(C=C2)C(F)(F)F)C3=CC=C(C=C3)C(F)(F)F
InChI
InChI=1S/C23H21F6NO3/c24-22(25,26)18-7-3-15(4-8-18)20(16-5-9-19(10-6-16)23(27,28)29)33-13-12-30-11-1-2-17(14-30)21(31)32/h2-10,20H,1,11-14H2,(H,31,32)
InChIKey
CMHQDSBIBSKHFP-UHFFFAOYSA-N
Synonyms
CI 966
DTXSID90149194
3-Pyridinecarboxylic acid, 1-(2-(bis(4-(trifluoromethyl)phenyl)methoxy)ethyl)-1,2,5,6-tetrahydro-
RefChem:577115
DTXCID4071685
Computed Properties
Structural Parameters
Heavy atom count
33
Aromatic heavy atom count
12
Fraction Csp3
0.35
Rotatable bonds
7
H-bond acceptors
3
H-bond donors
1
Molar refractivity
107.46
TPSA
49.77
LogP / Solubility
WLOGP
5.55
MLOGP
4.91
XLogP3
2.7
Consensus LogP
4.39
Log S (ESOL)
-6.08
Class (ESOL)
Insoluble
Log S (Ali)
-7.45
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.18
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
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)
-1.67
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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