Candidate ID: TX-9902
Aspirin Derivative A
2-Acetoxybenzoic acid functionalized variant (Proprietary Series 4)
Molecular Weight
238.24 g/mol
LogP (Octanol/Water)
1.84 (Optimal)
H-Bond Donors
2 / 5 (Rule of 5)
Toxicity Risk
MODERATEADMET Radar
ABSORPTION
DISTRIBUTION
METABOLISM
EXCRETION
TOXICITY
Absorption Score0.85
Toxicity Prediction0.42
Metabolic Degradation Pathway
Parent
C10H10O4CYP2C19
M1
HydroxylatedUGT1A1
M2
GlucuronidePrimary metabolite M1 shows moderate liver accumulation risk. Secondary M2 is easily cleared via renal excretion.
Primary Transformation
Excretion Stage
Compliance Checklist
FDA Subpart H
Structural Alerts: None
REACH SVHC
Aquatic Toxicity Warning
OECD 442C
In-silico model running...
Comparative Safety Analysis
Benchmark against approved pharmaceutical reference
A
Aspirin Derivative A
New Candidate
CYP InhibitionModerate
HERG InhibitionLow
Hepatotoxicity0.48 Prob.
S
Salicylate Ref-102
Approved Reference
CYP InhibitionLow
HERG InhibitionLow
Hepatotoxicity0.11 Prob.
Expert AI Assessment: Candidate A shows increased hepatotoxicity risk compared to reference. Suggest modifying Acetoxy group position to reduce steric hindrance in CYP active site.
Analysis Confidence
72% (High Statistical Significance)