SwissADME Calculate Adme

Overview

Compute ADMET properties, drug-likeness, and medicinal chemistry friendliness of a small molecule from its SMILES string using SwissADME. Returns 49 properties across 6 categories: physicochemical properties (MW, TPSA, rotatable bonds, H-bond donors/acceptors), lipophilicity (iLOGP, XLOGP3, WLOGP, MLOGP, consensus LogP), water solubility (ESOL, Ali, Silicos-IT with log S, mg/ml, mol/l, and class), pharmacokinetics (GI absorption, BBB permeation, Pgp substrate, CYP1A2/2C19/2C9/2D6/3A4 inhibition, skin permeation), drug-likeness (Lipinski, Ghose, Veber, Egan, Muegge rule violations, bioavailability score), and medicinal chemistry (PAINS alerts, Brenk alerts, leadlikeness, synthetic accessibility). Computation takes 5-15 seconds.

Status

The most recent probe succeeded. Safe to call from the agent today.

Last probed

1d ago

Last success

1d ago

Last latency

113ms

Schema

JSON Schema the agent (or your API call) must match.

{
  "properties": {
    "molecule_name": {
      "description": "Optional name for the molecule. If not provided, SwissADME assigns 'Molecule 1'.",
      "type": [
        "string",
        "null"
      ]
    },
    "operation": {
      "description": "Operation type",
      "enum": [
        "calculate_adme"
      ],
      "type": "string"
    },
    "smiles": {
      "description": "SMILES string of the molecule to analyze. Must be a valid small molecule SMILES. Examples: CC(=O)Oc1ccccc1C(=O)O (aspirin), CC(C)Cc1ccc(cc1)C(C)C(=O)O (ibuprofen), c1ccc2[nH]c(-c3ccncc3)cc2c1 (omeprazole core)",
      "type": "string"
    }
  },
  "required": [
    "operation",
    "smiles"
  ],
  "type": "object"
}

Examples (1)

{
  "operation": "",
  "smiles": "CC(=O)Oc1ccccc1C(=O)O"
}

Identifiers

Catalog ID

tu_SwissADME_calculate_adme

Tool name

SwissADME_calculate_adme

Added

2026-04-30 22:47Z

Tags

tooluniverse