---
title: "Estimate fu,p, fu,inc and logP from structure"
method: POST
path: "/api/prediction/values"
tags: ["prediction"]
---

# Estimate fu,p, fu,inc and logP from structure

`POST /api/prediction/values`

## Request

- Base URL: `https://api.ivive.app`
- URL: `https://api.ivive.app/api/prediction/values`
- Auth: OAuth 2 (password, token URL `/api/auth/login`)

fu,p from a random forest on RDKit descriptors, with the range that held the measured value for half of held-out drugs; fu,inc from Kilford 2008 at the given incubation concentration. Also returns human plasma CL and Vss predicted from structure alone, as second opinions on the IVIVE and Schmitt results. Predicted values: confirm experimentally. Measured inputs always take precedence.

## Request body

- PredictionRequest
  - `smiles` string, required
  - `assay_type` 'microsomes' | 'hepatocytes'
  - `concentration` number: Incubation concentration: mg microsomal protein/mL, or 10⁶ hepatocytes/mL.

## Response `200`

Successful Response

- PredictionResponse
  - `fu_p` RangedValue, required
    - `value` number, required
    - `low` number, required: Lower end of the range holding the measured value for half of held-out drugs.
    - `high` number, required
    - `coverage` number, required
  - `fu_inc` number, required: Kilford 2008 / Hallifax & Houston 2006 from RDKit logP.
  - `logp` number, required: RDKit Crippen logP.
  - `applicability` Applicability, required
    - `max_similarity` number, required: Tanimoto (Morgan r2) to the nearest fu,p training structure.
    - `status` 'in_domain' | 'borderline' | 'out_of_domain', required
  - `ionizable` string[]: Groups mostly charged at pH 7.4, from substructure patterns (carboxylic acid, tetrazole, aliphatic amine, amidine). The pKa is not predicted: this only says that treating the compound as neutral in Vss is probably wrong.
  - `known_animal_pk` KnownAnimalPK: Published animal clearance for a drug already in the literature. A lookup, not a prediction, and it only ever matches a known drug. `cl_human` is carried because that is the catch: if this matched, the human answer is already published.
    - `name` string, required
    - `cl_rat` number, nullable
    - `cl_dog` number, nullable
    - `cl_monkey` number, nullable
    - `fu_p_rat` number, nullable
    - `cl_human` number, nullable: Published human plasma CL, mL/min/kg, where the compilation has one
    - `source` string, required
  - `structure_cl` StructureCL, required: Human plasma CL predicted from structure alone: a second opinion, not an IVIVE input.
    - `value` number, required: Plasma clearance, mL/min/kg.
    - `low` number, required
    - `high` number, required
    - `coverage` number, required
    - `applicability` Applicability, required
      - `max_similarity` number, required: Tanimoto (Morgan r2) to the nearest fu,p training structure.
      - `status` 'in_domain' | 'borderline' | 'out_of_domain', required
  - `structure_vdss` StructureVdss, required: Human Vss predicted from structure alone: a second opinion on the Schmitt 2008 result.
    - `value` number, required: Volume of distribution at steady state, L/kg.
    - `low` number, required
    - `high` number, required
    - `coverage` number, required
    - `applicability` Applicability, required
      - `max_similarity` number, required: Tanimoto (Morgan r2) to the nearest fu,p training structure.
      - `status` 'in_domain' | 'borderline' | 'out_of_domain', required

## Other responses

- `422`: Validation Error

---

[API](https://skmtc.dev/ivive/apis/ivive-app-api.md) · [All operations](https://skmtc.dev/ivive/apis/ivive-app-api/llms.txt) · [OpenAPI document](https://skmtc.dev/ivive/apis/ivive-app-api/revisions/a67615eaf584?raw)