2-[4-[(5,6-diphenylpyrazin-2-yl)-propan-2-ylamino]butoxy]acetic acid
CAS No.：
Cat. No.: SC251587
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Product Name :2-[4-[(5,6-diphenylpyrazin-2-yl)-propan-2-ylamino]butoxy]acetic acid
Cat. No.: :SC251587
Purity / Specification :—
CAS No. :475085-57-5
MDL No. :—
Molecular Formula :C25H29N3O3
LogP :4.50
Molecular Weight :419.52
TPSA :75.6
Category :API Impurities
HSN Code :—
SMILES Code :CC(C)N(CCCCOCC(=O)O)C1=CN=C(C(=N1)C2=CC=CC=C2)C3=CC=CC=C3
Melting Point :—
InChI Key : :OJQMKCBWYCWFPU-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✓ 419.5 Da
LogP ≤ 5✓ 4.50
HBD ≤ 5✓ 1
HBA ≤ 10✓ 6
Max 1 violation allowed for oral bioavailability.
Drug-likeness Score
i68/100
Moderate — typical building block
Predicted LogP
i4.50log units
Lipophilic
CNS Permeability
iClark model · J Pharm Sci, 1999
CNS± borderline
TPSA 75.6Ų · 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.