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CAS RN: 1402601-82-4
TUG-770
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.20250125 | 5mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS1402601-82-4
- Purity/Analytical Methods: >99.0%
1402601-82-4 / 3-[4-[2-[2-(cyanomethyl)phenyl]ethynyl]-2-fluorophenyl]propanoic acid
Basic Information
CAS
1402601-82-4
Multi CAS
No
Molecular Formula
C19H14FNO2
Molecular Weight
307.300000
Exact Mass
307.100857
SMILES
C1=CC=C(C(=C1)CC#N)C#CC2=CC(=C(C=C2)CCC(=O)O)F
InChI
InChI=1S/C19H14FNO2/c20-18-13-14(6-8-17(18)9-10-19(22)23)5-7-15-3-1-2-4-16(15)11-12-21/h1-4,6,8,13H,9-11H2,(H,22,23)
InChIKey
KIZUBVPJNPVIIN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
12
Fraction Csp3
0.16
Rotatable bonds
4
H-bond acceptors
2
H-bond donors
1
Molar refractivity
84.1
TPSA
61.09
LogP / Solubility
WLOGP
3.31
MLOGP
2.92
XLogP3
3.5
Consensus LogP
3.24
Log S (ESOL)
-3.95
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.47
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.88
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.25
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5
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