Methyl 5,5-difluoro-2-oxocyclohexane-1-carboxylate

CAS No.：

Cat. No.: SC261726

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Product Name :Methyl 5,5-difluoro-2-oxocyclohexane-1-carboxylate

Cat. No.: :SC261726

Purity / Specification :—

CAS No. :2271414-07-2

MDL No. :—

Molecular Formula :C₈H₁₀F₂O₃

LogP :1.20

Molecular Weight :192.16

TPSA :43.4

Category :Drug Discovery

HSN Code :—

SMILES Code :COC(=O)C1CC(F)(F)CCC1=O

Melting Point :—

InChI Key : :VBVVMPAEFDVOMN-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✓ 192.2 Da

LogP ≤ 5✓ 1.20

HBD ≤ 5✓ 0

HBA ≤ 10✓ 5

Max 1 violation allowed for oral bioavailability.

Drug-likeness Score

73/100

Good drug-like profile

Predicted LogP

1.20log units

Optimal range (0–3)

CNS Permeability

Clark model · J Pharm Sci, 1999

CNS+ likely

TPSA 43.4Å² · 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.