Technical Data Sheet – ADMET Profile
Molecule ID: Molecule 1 / HHP / IIF
Formula: C₁₇H₂₀O₂
Molecular Weight: 256.34 g/mol
Formula: C₁₇H₂₀O₂
Molecular Weight: 256.34 g/mol
Physicochemical Properties & Drug-Likeness
| Parameter | Value |
|---|---|
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| Consensus Log P | < 4 |
| Hydrogen Bond Donors / Acceptors | 2 / 2 |
| Rotatable Bonds | 0 |
| Fraction Csp3 | 0.47 |
| Molar Refractivity | 77.83 |
| Lipinski / Ghose / Veber / Egan / Muegge Filters | 0 violations (All Passed) |
| Bioavailability Score | 0.55 |
The molecule exhibits an exceptional drug-likeness profile with full compliance across all major pharmaceutical filters. Its complete lack of rotatable bonds (0) indicates a highly rigid structure, which favors binding target selectivity.
Absorption & Solubility Profile
| Property / Model | Value / Prediction |
|---|---|
| Gastrointestinal (GI) Absorption | High |
| Water Solubility (ESOL Model) | Log S: -3.76 | 4.45e-02 mg/mL (Soluble) |
| Water Solubility (Ali Model) | Log S: -3.79 | 4.16e-02 mg/mL (Soluble) |
| Water Solubility (SILICOS-IT Model) | Log S: -4.82 | 3.85e-03 mg/mL (Moderately Soluble) |
Distribution & Metabolism
| Property | Prediction |
|---|---|
| Blood-Brain Barrier (BBB) Permeation | Yes (Passes) |
| P-glycoprotein (P-gp) Substrate | Yes |
| Skin Permeation (Log Kp) | -5.50 cm/s |
| CYP1A2 / CYP2C9 / CYP2D6 Inhibition | No |
| CYP2C19 / CYP3A4 Inhibition | Yes |
The low TPSA combined with balanced lipophilicity actively supports BBB cross-over, making the compound a strong candidate for targeted intracranial applications. However, caution is required regarding potential Drug-Drug Interactions (DDIs) or auto-inhibition of clearance, given its inhibitory activity against key hepatic pathways (CYP2C19 and CYP3A4).
Medicinal Chemistry Alerts
| Parameter | Result |
|---|---|
| PAINS Filters | 0 alerts |
| Brenk Filters | 0 alerts |
| Lead-likeness | Yes |
| Synthetic Accessibility | 3.53 (Moderate complexity) |
The molecule is highly drug-like and suitable as an optimized lead compound, showing no structural red flags or reactive toxicophores.
Summary Assessment
Strengths
- Excellent estimated oral absorption
- Strong Blood-Brain Barrier (BBB) permeation capability
- Perfect drug-likeness compliance across all traditional pharmaceutical filters
- Clean structural safety profile (zero PAINS/Brenk alerts)
- Highly rigid, well-defined skeleton maximizing orientation target lock
Limitations
- Inhibition of CYP2C19 and CYP3A4, carrying distinct risks for Drug-Drug Interactions (DDIs)
- P-gp substrate liability, which could induce active cellular efflux
- Moderate baseline water solubility requiring standard optimized dissolution carriers