N-[2-(5-methoxy-2-oxa-4-silabicyclo[1.1.0]butan-4-ylidene)ethyl]-4-oxo-5-(5-oxo-1-oxa-5lambda5-phosphaspiro[2.4]heptan-7-ylidene)pentanamide

CAS No.：

Cat. No.: SC21154

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Product Name :N-[2-(5-methoxy-2-oxa-4-silabicyclo[1.1.0]butan-4-ylidene)ethyl]-4-oxo-5-(5-oxo-1-oxa-5lambda5-phosphaspiro[2.4]heptan-7-ylidene)pentanamide

Cat. No.: :SC21154

Purity / Specification :—

CAS No. :1610504-85-2

MDL No. :—

Molecular Formula :C₃₃H₃₁N₂O₃P

LogP :4.59

Molecular Weight :534.60

TPSA :71.2

Category :Building Blocks

HSN Code :—

SMILES Code :COc1ccc2[nH]cc(CCNC(=O)CC(=O)C=P(c3ccccc3)(c3ccccc3)c3ccccc3)c2c1

Melting Point :—

InChI Key : :YJYWMWABYDGYFW-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

✗ FAIL

MW ≤ 500 Da✗ 534.6 Da

LogP ≤ 5✓ 4.59

HBD ≤ 5✓ 2

HBA ≤ 10✓ 3

Max 1 violation allowed for oral bioavailability.

Drug-likeness Score

52/100

Fragment / low drug-likeness

Predicted LogP

4.59log units

Lipophilic

CNS Permeability

Clark model · J Pharm Sci, 1999

CNS± borderline

TPSA 71.2Å² · 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.