(6R)-3,5,6-trihydroxy-2-(3-methylbutanoyl)-4,6-bis(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one

CAS No.：

Cat. No.: SC251036

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Product Name :(6R)-3,5,6-trihydroxy-2-(3-methylbutanoyl)-4,6-bis(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one

Cat. No.: :SC251036

Purity / Specification :—

CAS No. :26472-41-3

MDL No. :—

Molecular Formula :C₂₁H₃₀O₅

LogP :4.20

Molecular Weight :362.47

TPSA :94.8

Category :API Impurities

HSN Code :—

SMILES Code :CC(C)=CCC1=C(O)[C@@](O)(CC=C(C)C)C(=O)C(C(=O)CC(C)C)=C1O

Melting Point :—

InChI Key : :VMSLCPKYRPDHLN-NRFANRHFSA-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✓ 362.5 Da

LogP ≤ 5✓ 4.20

HBD ≤ 5✓ 3

HBA ≤ 10✓ 5

Max 1 violation allowed for oral bioavailability.

Drug-likeness Score

70/100

Good drug-like profile

Predicted LogP

4.20log units

Lipophilic

CNS Permeability

Clark model · J Pharm Sci, 1999

CNS− unlikely

TPSA 94.8Å² · 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.