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CAS 1224431-15-5 MFZ 10-7 molecular structure lightbox
CAS RN: 1224431-15-5

MFZ 10-7

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Batchno.20250507 5mg / 25mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1224431-15-5
  • Purity/Analytical Methods: >99.0%
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1224431-15-5 / 3-fluoro-5-[2-(6-methyl-2-pyridinyl)ethynyl]benzonitrile;hydrochloride

Standard CAS: 1224431-15-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1224431-15-5
Multi CAS
No
Molecular Formula
C15H10ClFN2
Molecular Weight
272.700000
Exact Mass
272.051654
SMILES
CC1=NC(=CC=C1)C#CC2=CC(=CC(=C2)F)C#N.Cl
InChI
InChI=1S/C15H9FN2.ClH/c1-11-3-2-4-15(18-11)6-5-12-7-13(10-17)9-14(16)8-12;/h2-4,7-9H,1H3;1H
InChIKey
WRHOKQFFLQKKNL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
12
Fraction Csp3
0.07
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
73.32
TPSA
36.68

LogP / Solubility

WLOGP
3.22
MLOGP
2.84
XLogP3
3.22
Consensus LogP
3.09
Log S (ESOL)
-4.03
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.12
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.11
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.1

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

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