admet-prediction

# ADMET Prediction Skill

Predict ADMET properties to prioritize compounds for development.

## Quick Start

```
/admet "CC1=CC=C(C=C1)CNC" --full
/pk-prediction --library compounds.sdf --threshold 0.7
/toxicity-screen CHEMBL210 --include hERG,DILI,Ames
```

## What's Included

| Property | Prediction | Model |
|----------|------------|-------|
| Absorption | Caco-2, HIA, Pgp | ML/QSAR |
| Distribution | VDss, PPB, BBB | ML/QSAR |
| Metabolism | CYP inhibition, clearance | ML/QSAR |
| Excretion | Clearance, half-life | ML/QSAR |
| Toxicity | hERG, DILI, Ames, mutagenicity | ML/QSAR |

## Output Structure

```markdown
# ADMET Profile: CHEMBL210 (Osimertinib)

## Summary
| Property | Value | Status |
|----------|-------|--------|
| Drug-likeness | Pass | ✓ |
| Lipinski Ro5 | 0 violations | ✓ |
| VEBER | Pass | ✓ |
| PAINS | 0 alerts | ✓ |
| Brenk | 0 alerts | ✓ |

## Absorption
| Property | Prediction | Confidence |
|----------|------------|-------------|
| HIA | 98% | High |
| Caco-2 | 15.2 × 10⁻⁶ cm/s | High |
| Pgp substrate | Yes | Medium |
| F30% | 65% | Medium |

## Distribution
| Property | Prediction | Confidence |
|----------|------------|-------------|
| VDss | 5.2 L/kg | Medium |
| PPB | 95% | High |
| BBB | Yes | High |
| CNS MPO | 5.5 | Good |

## Metabolism
| Property | Prediction | Confidence |
|----------|------------|-------------|
| CYP3A4 substrate | Yes | High |
| CYP3A4 inhibitor | Yes | Medium |
| CYP2D6 inhibitor | No | High |
| CYP2C9 inhibitor | No | Medium |
| Clearance | 8.5 mL/min/kg | Low |

## Excretion
| Property | Prediction | Confidence |
|----------|------------|-------------|
| Renal clearance | 10% | Medium |
| Half-life | 48 hours | High |

## Toxicity
| Property | Prediction | Confidence |
|----------|------------|-------------|
| hERG inhibition | No | High |
| DILI | Concern | Medium |
| Ames mutagenicity | Negative | High |
| Carcinogenicity | Negative | Medium |
| Respiratory toxicity | No | Low |

## Recommendations
**Strengt...