4-(4-bromophenyl)butanoic acid
CAS No.：
Cat. No.: SC18052
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Product Name :4-(4-bromophenyl)butanoic acid
Cat. No.: :SC18052
Purity / Specification :—
CAS No. :35656-89-4
MDL No. :MFCD00463170
Molecular Formula :C10H11BrO2
LogP :3.00
Molecular Weight :243.10
TPSA :37.3
Category :Custom Synthesis
HSN Code :—
SMILES Code :O=C(O)CCCc1ccc(Br)cc1
Melting Point :—
InChI Key : :AGIIMNQWNPUJPT-UHFFFAOYSA-N
Boiling Point :No data available
Application Note
AI GeneratedGenerated by AI. Verify before use in regulatory documents.
Lipinski & ADMET Properties
Computational estimateLipinski Rule of 5
iMW ≤ 500 Da✓ 243.1 Da
LogP ≤ 5✓ 3.00
HBD ≤ 5✓ 1
HBA ≤ 10✓ 2
Max 1 violation allowed for oral bioavailability.
Drug-likeness Score
i79/100
Good drug-like profile
Predicted LogP
i3.00log units
Optimal range (0–3)
CNS Permeability
iClark model · J Pharm Sci, 1999
CNS+ likely
TPSA 37.3Ų · 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.