5,6,7,8-tetrahydronaphthalene-1,6,7-triol

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Cat. No.: SC251539

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Product Name :5,6,7,8-tetrahydronaphthalene-1,6,7-triol

Cat. No.: :SC251539

Purity / Specification :—

CAS No. :344764-57-4

MDL No. :—

Molecular Formula :C₁₀H₁₂O₃

LogP :0.40

Molecular Weight :180.20

TPSA :60.7

Category :API Impurities

HSN Code :—

SMILES Code :C1C(C(CC2=C1C=CC=C2O)O)O

Melting Point :—

InChI Key : :AUKZSCHMOAPNEN-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✓ 180.2 Da

LogP ≤ 5✓ 0.40

HBD ≤ 5✓ 3

HBA ≤ 10✓ 3

Max 1 violation allowed for oral bioavailability.

Drug-likeness Score

63/100

Moderate — typical building block

Predicted LogP

0.40log units

Optimal range (0–3)

CNS Permeability

Clark model · J Pharm Sci, 1999

CNS± borderline

TPSA 60.7Å² · 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.