4-oxooct-7-ynoic acid
CAS No.：
Cat. No.: SC22184
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Product Name :4-oxooct-7-ynoic acid
Cat. No.: :SC22184
Purity / Specification :—
CAS No. :90953-94-9
MDL No. :—
Molecular Formula :C8H10O3
LogP :-0.10
Molecular Weight :154.16
TPSA :54.4
Category :Building Blocks
HSN Code :—
SMILES Code :C#CCCC(=O)CCC(=O)O
Melting Point :—
InChI Key : :TTXWZAQIQQBYMS-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✓ 154.2 Da
LogP ≤ 5✓ -0.10
HBD ≤ 5✓ 1
HBA ≤ 10✓ 3
Max 1 violation allowed for oral bioavailability.
Drug-likeness Score
i57/100
Moderate — typical building block
Predicted LogP
i-0.10log units
Hydrophilic
CNS Permeability
iClark model · J Pharm Sci, 1999
CNS+ likely
TPSA 54.4Ų · 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.