2-[(4S)-8-fluoro-2-[4-(3-methoxyphenyl)piperazin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid

CAS No.：

Cat. No.: SC20117

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Product Name :2-[(4S)-8-fluoro-2-[4-(3-methoxyphenyl)piperazin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid

Cat. No.: :SC20117

Purity / Specification :—

CAS No. :917389-32-3

MDL No. :MFCD22572725

Molecular Formula :C₂₉H₂₈F₄N₄O₄

LogP :4.60

Molecular Weight :572.56

TPSA :77.8

Category :API Impurities

HSN Code :—

SMILES Code :COc1cccc(N2CCN(C3=Nc4c(F)cccc4[C@H](CC(=O)O)N3c3cc(C(F)(F)F)ccc3OC)CC2)c1

Melting Point :—

InChI Key : :FWYSMLBETOMXAG-QHCPKHFHSA-N

Boiling Point :No data available

Application Note

AI Generated

Generated by AI. Verify before use in regulatory documents.

Lipinski & ADMET Properties

Computational estimate

Lipinski Rule of 5

✗ FAIL

MW ≤ 500 Da✗ 572.6 Da

LogP ≤ 5✓ 4.60

HBD ≤ 5✓ 1

HBA ≤ 10✓ 10

Max 1 violation allowed for oral bioavailability.

Drug-likeness Score

43/100

Fragment / low drug-likeness

Predicted LogP

4.60log units

Lipophilic

CNS Permeability

Clark model · J Pharm Sci, 1999

CNS± borderline

TPSA 77.8Å² · 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.