Methyl 3-(3-bromo-5-fluorophenyl)-3-oxopropanoate

CAS No.：

Cat. No.: SC251633

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Product Name :Methyl 3-(3-bromo-5-fluorophenyl)-3-oxopropanoate

Cat. No.: :SC251633

Purity / Specification :—

CAS No. :1824129-00-1

MDL No. :—

Molecular Formula :C₁₀H₈BrFO₃

LogP :2.40

Molecular Weight :275.07

TPSA :43.4

Category :Drug Discovery

HSN Code :—

SMILES Code :COC(=O)CC(=O)c1cc(F)cc(Br)c1

Melting Point :—

InChI Key : :AQBOPBFQLRWRDS-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✓ 275.1 Da

LogP ≤ 5✓ 2.40

HBD ≤ 5✓ 0

HBA ≤ 10✓ 4

Max 1 violation allowed for oral bioavailability.

Drug-likeness Score

91/100

Excellent drug-like profile

Predicted LogP

2.40log units

Optimal range (0–3)

CNS Permeability

Clark model · J Pharm Sci, 1999

CNS+ likely

TPSA 43.4Å² · 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.