2-[(E)-2-phenylethenyl]sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CAS No.：
Cat. No.: SC251092
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Product Name :2-[(E)-2-phenylethenyl]sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
Cat. No.: :SC251092
Purity / Specification :—
CAS No. :1097205-19-0
MDL No. :—
Molecular Formula :C18H17NO4S
LogP :2.70
Molecular Weight :343.40
TPSA :83.1
Category :CDMO
HSN Code :—
SMILES Code :O=C(O)C1Cc2ccccc2CN1S(=O)(=O)/C=C/c1ccccc1
Melting Point :—
InChI Key : :MRCGREOYPXYTQL-ZHACJKMWSA-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✓ 343.4 Da
LogP ≤ 5✓ 2.70
HBD ≤ 5✓ 1
HBA ≤ 10✓ 5
Max 1 violation allowed for oral bioavailability.
Drug-likeness Score
i96/100
Excellent drug-like profile
Predicted LogP
i2.70log units
Optimal range (0–3)
CNS Permeability
iClark model · J Pharm Sci, 1999
CNS± borderline
TPSA 83.1Ų · 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.