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CAS 1309976-62-2 VU 0360172 molecular structure lightbox
CAS RN: 1309976-62-2

VU 0360172

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Batchno.20260120 5mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1309976-62-2
  • Purity/Analytical Methods: >99.0%
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1309976-62-2 / N-cyclobutyl-6-[2-(3-fluorophenyl)ethynyl]pyridine-3-carboxamide;hydrochloride

Standard CAS: 1309976-62-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1309976-62-2
Multi CAS
No
Molecular Formula
C18H16ClFN2O
Molecular Weight
330.800000
Exact Mass
330.093519
SMILES
C1CC(C1)NC(=O)C2=CN=C(C=C2)C#CC3=CC(=CC=C3)F.Cl
InChI
InChI=1S/C18H15FN2O.ClH/c19-15-4-1-3-13(11-15)7-9-16-10-8-14(12-20-16)18(22)21-17-5-2-6-17;/h1,3-4,8,10-12,17H,2,5-6H2,(H,21,22);1H
InChIKey
NBGAPTWZQXSEAA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
12
Fraction Csp3
0.22
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
88.97
TPSA
41.99

LogP / Solubility

WLOGP
3.32
MLOGP
2.94
XLogP3
3.32
Consensus LogP
3.19
Log S (ESOL)
-4.24
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.67
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.81
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)
-2.38

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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