Ethyl 2-[1-ethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-4,7-dioxoazepan-6-yl]-2-oxoacetate

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Cat. No.: SC261803

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Product Name :Ethyl 2-[1-ethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-4,7-dioxoazepan-6-yl]-2-oxoacetate

Cat. No.: :SC261803

Purity / Specification :—

CAS No. :3104338-52-2

MDL No. :—

Molecular Formula :C₁₆H₂₅NO₆

LogP :1.58

Molecular Weight :327.38

TPSA :90.0

Category :Drug Discovery

HSN Code :—

SMILES Code :CCOC(=O)C(=O)C1CN(C(=O)OC(C)(C)C)CC(CC)C1=O

Melting Point :—

InChI Key : :VBLFSLHTLDEVEA-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✓ 327.4 Da

LogP ≤ 5✓ 1.58

HBD ≤ 5✓ 0

HBA ≤ 10✓ 6

Max 1 violation allowed for oral bioavailability.

Drug-likeness Score

92/100

Excellent drug-like profile

Predicted LogP

1.58log units

Optimal range (0–3)

CNS Permeability

Clark model · J Pharm Sci, 1999

CNS± borderline

TPSA 90.0Å² · 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.