2,2-dimethyl-3a,4,9,9a-tetrahydrobenzo[f][1,3]benzodioxol-5-ol

CAS No.：

Cat. No.: SC251538

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Product Name :2,2-dimethyl-3a,4,9,9a-tetrahydrobenzo[f][1,3]benzodioxol-5-ol

Cat. No.: :SC251538

Purity / Specification :—

CAS No. :52187-19-6

MDL No. :—

Molecular Formula :C₁₃H₁₆O₃

LogP :2.20

Molecular Weight :220.27

TPSA :38.7

Category :API Impurities

HSN Code :—

SMILES Code :CC1(C)O[C@H]2Cc3cccc(O)c3C[C@H]2O1

Melting Point :—

InChI Key : :VHQZRMCDYDICCK-NWDGAFQWSA-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✓ 220.3 Da

LogP ≤ 5✓ 2.20

HBD ≤ 5✓ 1

HBA ≤ 10✓ 3

Max 1 violation allowed for oral bioavailability.

Drug-likeness Score

79/100

Good drug-like profile

Predicted LogP

2.20log units

Optimal range (0–3)

CNS Permeability

Clark model · J Pharm Sci, 1999

CNS+ likely

TPSA 38.7Å² · 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.