4-acetyl-2-methylbenzoic acid
CAS No.：
Cat. No.: SC24681
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Product Name :4-acetyl-2-methylbenzoic acid
Cat. No.: :SC24681
Purity / Specification :—
CAS No. :55860-35-0
MDL No. :MFCD20639525
Molecular Formula :C10H10O3
LogP :1.50
Molecular Weight :178.19
TPSA :54.4
Category :API Impurities
HSN Code :—
SMILES Code :CC(=O)c1ccc(C(=O)O)c(C)c1
Melting Point :—
InChI Key : :QGXDUDDPMXVLOO-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✓ 178.2 Da
LogP ≤ 5✓ 1.50
HBD ≤ 5✓ 1
HBA ≤ 10✓ 3
Max 1 violation allowed for oral bioavailability.
Drug-likeness Score
i73/100
Good drug-like profile
Predicted LogP
i1.50log units
Optimal range (0–3)
CNS Permeability
iClark model · J Pharm Sci, 1999
CNS+ likely
TPSA 54.4Ų · 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.