1,3-bis(phenylmethoxy)propan-2-ol
CAS No.：
Cat. No.: SC20092
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Product Name :1,3-bis(phenylmethoxy)propan-2-ol
Cat. No.: :SC20092
Purity / Specification :—
CAS No. :6972-79-8
MDL No. :MFCD00010616
Molecular Formula :C17H20O3
LogP :2.30
Molecular Weight :272.34
TPSA :38.7
Category :Building Blocks
HSN Code :—
SMILES Code :OC(COCc1ccccc1)COCc1ccccc1
Melting Point :—
InChI Key : :ARLSYSVVBAMYKA-UHFFFAOYSA-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✓ 272.3 Da
LogP ≤ 5✓ 2.30
HBD ≤ 5✓ 1
HBA ≤ 10✓ 3
Max 1 violation allowed for oral bioavailability.
Drug-likeness Score
i85/100
Excellent drug-like profile
Predicted LogP
i2.30log units
Optimal range (0–3)
CNS Permeability
iClark model · J Pharm Sci, 1999
CNS+ likely
TPSA 38.7Ų · 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.