CAS RN: 2131223-69-1
YW1159
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260531 | 5mg / 10mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS2131223-69-1
- Purity/Analytical Methods: >99.0%
2131223-69-1 / 1-(2-fluorophenyl)-5-methyl-N-quinolin-2-yltriazole-4-carboxamide
Basic Information
CAS
2131223-69-1
Multi CAS
No
Molecular Formula
C19H14FN5O
Molecular Weight
347.300000
Exact Mass
347.118238
SMILES
CC1=C(N=NN1C2=CC=CC=C2F)C(=O)NC3=NC4=CC=CC=C4C=C3
InChI
InChI=1S/C19H14FN5O/c1-12-18(23-24-25(12)16-9-5-3-7-14(16)20)19(26)22-17-11-10-13-6-2-4-8-15(13)21-17/h2-11H,1H3,(H,21,22,26)
InChIKey
PNGUNLPOXKPCPK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
26
Aromatic heavy atom count
21
Fraction Csp3
0.05
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
1
Molar refractivity
95.75
TPSA
72.7
LogP / Solubility
WLOGP
3.52
MLOGP
3.11
XLogP3
3.6
Consensus LogP
3.41
Log S (ESOL)
-4.61
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.95
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.2
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)
-2.34
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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