4-acetyl-3-methylbenzonitrile
CAS No.：
Cat. No.: SC24741
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Product Name :4-acetyl-3-methylbenzonitrile
Cat. No.: :SC24741
Purity / Specification :—
CAS No. :496848-58-9
MDL No. :MFCD11044851
Molecular Formula :C10H9NO
LogP :1.70
Molecular Weight :159.19
TPSA :40.9
Category :Building Blocks
HSN Code :—
SMILES Code :CC(=O)c1ccc(C#N)cc1C
Melting Point :—
InChI Key : :DTUONBOOEDSKPB-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✓ 159.2 Da
LogP ≤ 5✓ 1.70
HBD ≤ 5✓ 0
HBA ≤ 10✓ 2
Max 1 violation allowed for oral bioavailability.
Drug-likeness Score
i69/100
Moderate — typical building block
Predicted LogP
i1.70log units
Optimal range (0–3)
CNS Permeability
iClark model · J Pharm Sci, 1999
CNS+ likely
TPSA 40.9Ų · 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.