But-3-en-1-ol
CAS No.：
Cat. No.: SC251118
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Product Name :But-3-en-1-ol
Cat. No.: :SC251118
Purity / Specification :—
CAS No. :627-27-0
MDL No. :MFCD0000295
Molecular Formula :C4H8O
LogP :0.60
Molecular Weight :72.11
TPSA :20.2
Category :CDMO
HSN Code :—
SMILES Code :C=CCCO
Melting Point :—
InChI Key : :ZSPTYLOMNJNZNG-UHFFFAOYSA-N
Boiling Point :113.50 °C. @ 760.00 mm Hg
Application Note
AI GeneratedGenerated by AI. Verify before use in regulatory documents.
Lipinski & ADMET Properties
Computational estimateLipinski Rule of 5
iMW ≤ 500 Da✓ 72.1 Da
LogP ≤ 5✓ 0.60
HBD ≤ 5✓ 1
HBA ≤ 10✓ 1
Max 1 violation allowed for oral bioavailability.
Drug-likeness Score
i46/100
Fragment / low drug-likeness
Predicted LogP
i0.60log units
Optimal range (0–3)
CNS Permeability
iClark model · J Pharm Sci, 1999
CNS+ likely
TPSA 20.2Ų · 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.