3-ethynylimidazo[1,2-b]pyridazine

CAS No.：

Cat. No.: SC251574

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Product Name :3-ethynylimidazo[1,2-b]pyridazine

Cat. No.: :SC251574

Purity / Specification :—

CAS No. :943320-61-4

MDL No. :—

Molecular Formula :C₈H₅N₃

LogP :0.60

Molecular Weight :143.15

TPSA :30.2

Category :API Impurities

HSN Code :—

SMILES Code :C#CC1=CN=C2N1N=CC=C2

Melting Point :—

InChI Key : :VYOHSFQVMLAURO-UHFFFAOYSA-N

Boiling Point :No data available

Application Note

AI Generated

Generated by AI. Verify before use in regulatory documents.

Lipinski & ADMET Properties

Computational estimate

Lipinski Rule of 5

✓ PASS

MW ≤ 500 Da✓ 143.1 Da

LogP ≤ 5✓ 0.60

HBD ≤ 5✓ 0

HBA ≤ 10✓ 2

Max 1 violation allowed for oral bioavailability.

Drug-likeness Score

57/100

Moderate — typical building block

Predicted LogP

0.60log units

Optimal range (0–3)

CNS Permeability

Clark model · J Pharm Sci, 1999

CNS+ likely

TPSA 30.2Å² · Threshold: <60 CNS+ · 60–90 CNS± · >90 CNS−

Requires experimental confirmation.

⚠ These are computational estimates based on Lipinski & Veber physicochemical rules. They are not validated ADMET predictions and must not be used for clinical, regulatory, or safety decisions. For research use only.