N-(1,2,3,9-tetramethoxy-10-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)acetamide

CAS No.：

Cat. No.: SC24803

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Product Name :N-(1,2,3,9-tetramethoxy-10-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)acetamide

Cat. No.: :SC24803

Purity / Specification :—

CAS No. :518-12-7

MDL No. :—

Molecular Formula :C₂₂H₂₅NO₆

LogP :1.00

Molecular Weight :399.44

TPSA :83.1

Category :Building Blocks

HSN Code :—

SMILES Code :COc1cc2c(c(OC)c1OC)-c1ccc(=O)c(OC)cc1C(NC(C)=O)CC2

Melting Point :—

InChI Key : :MDYALASTPGGXQH-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✓ 399.4 Da

LogP ≤ 5✓ 1.00

HBD ≤ 5✓ 1

HBA ≤ 10✓ 6

Max 1 violation allowed for oral bioavailability.

Drug-likeness Score

85/100

Excellent drug-like profile

Predicted LogP

1.00log units

Optimal range (0–3)

CNS Permeability

Clark model · J Pharm Sci, 1999

CNS± borderline

TPSA 83.1Å² · 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.