4-hexylbenzene-1,3-diol
CAS No.：
Cat. No.: SC18050
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Product Name :4-hexylbenzene-1,3-diol
Cat. No.: :SC18050
Purity / Specification :—
CAS No. :136-77-6
MDL No. :MFCD00002284
Molecular Formula :C12H18O2
LogP :3.50
Molecular Weight :194.27
TPSA :40.5
Category :Building Blocks
HSN Code :—
SMILES Code :CCCCCCc1ccc(O)cc1O
Melting Point :154 to 156 °F (NTP, 1992)
InChI Key : :WFJIVOKAWHGMBH-UHFFFAOYSA-N
Boiling Point :631 °F at 760 mmHg (NTP, 1992)
Application Note
AI GeneratedGenerated by AI. Verify before use in regulatory documents.
Lipinski & ADMET Properties
Computational estimateLipinski Rule of 5
iMW ≤ 500 Da✓ 194.3 Da
LogP ≤ 5✓ 3.50
HBD ≤ 5✓ 2
HBA ≤ 10✓ 2
Max 1 violation allowed for oral bioavailability.
Drug-likeness Score
i63/100
Moderate — typical building block
Predicted LogP
i3.50log units
Lipophilic
CNS Permeability
iClark model · J Pharm Sci, 1999
CNS+ likely
TPSA 40.5Ų · 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.