(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CAS No.：
Cat. No.: SC19063
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Product Name :(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
Cat. No.: :SC19063
Purity / Specification :—
CAS No. :458-37-7
MDL No. :MFCD00008365
Molecular Formula :C21H20O6
LogP :3.20
Molecular Weight :368.38
TPSA :93.1
Category :Building Blocks
HSN Code :—
SMILES Code :COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O
Melting Point :356 to 361 °F (NTP, 1992)
InChI Key : :VFLDPWHFBUODDF-FCXRPNKRSA-N
Boiling Point :No data available
Application Note
AI GeneratedGenerated by AI. Verify before use in regulatory documents.
Lipinski & ADMET Properties
Computational estimateLipinski Rule of 5
iMW ≤ 500 Da✓ 368.4 Da
LogP ≤ 5✓ 3.20
HBD ≤ 5✓ 2
HBA ≤ 10✓ 6
Max 1 violation allowed for oral bioavailability.
Drug-likeness Score
i83/100
Good drug-like profile
Predicted LogP
i3.20log units
Lipophilic
CNS Permeability
iClark model · J Pharm Sci, 1999
CNS− unlikely
TPSA 93.1Ų · 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.