ivive.app Pk API

openapi: 3.2.0
info:
  title: ivive.app Pk API
  description: 'Calculations for early drug discovery: IVIVE hepatic clearance with its observed-CL band,

    structure-based predictions, species scaling.


    **No key needed** for single-compound endpoints, up to 120/minute per address.

    Batches need a login; a free account takes up to 25 compounds. For a key or more volume, write to

    hello@ivive.app.


    Results are research estimates, not for clinical, regulatory or dosing decisions. Structures and

    inputs are processed in memory and not stored. The same calculations are available to LLMs as an

    MCP server at `/mcp/`.


    Reference drugs and published animal PK come from public datasets, ChEMBL among them, under

    CC BY-SA 3.0 and other open licences: https://ivive.app/sources.'
  version: 1.0.0
servers:
- url: https://api.ivive.app
  description: Production
- url: /
  description: This server
tags:
- name: pk
paths:
  /api/pk/parameters:
    post:
      tags:
      - pk
      summary: Calculate PK parameters
      description: Calculate volume of distribution (Vd), elimination half-life (t½), oral bioavailability (F), and steady-state concentration (Css) from hepatic clearance (CLhep) and plasma unbound fraction (fu,p). Vd is Schmitt 2008 Vss from fu,p, logP and pKa. t½ and Css use plasma CL = CLhep × rb. F accounts for hepatic first-pass only.
      operationId: calculate_pk_api_pk_parameters_post
      requestBody:
        content:
          application/json:
            schema:
              $ref: '#/components/schemas/PKRequest'
        required: true
      responses:
        '200':
          description: Successful Response
          content:
            application/json:
              schema:
                $ref: '#/components/schemas/PKResponse'
        '422':
          description: Validation Error
          content:
            application/json:
              schema:
                $ref: '#/components/schemas/HTTPValidationError'
      security:
      - OAuth2PasswordBearer: []
components:
  schemas:
    PKRequest:
      properties:
        clhep:
          type: number
          minimum: 0.0
          title: Clhep
          description: Hepatic blood clearance CLb (mL/min/kg). From IVIVE calculation or manual input.
        fu_p:
          type: number
          maximum: 1.0
          exclusiveMinimum: 0.0
          title: Fu P
          description: Unbound fraction in plasma (0–1). Plasma protein binding correction.
        logp:
          type: number
          maximum: 10.0
          minimum: -5.0
          title: Logp
          description: Octanol:water logP. Drives tissue lipid partitioning in Vss.
        pka_acid:
          anyOf:
          - type: number
            maximum: 14.0
            minimum: 0.0
          - type: 'null'
          title: Pka Acid
          description: Most acidic pKa (proton donor). Omit if the compound has no acidic group.
        pka_base:
          anyOf:
          - type: number
            maximum: 14.0
            minimum: 0.0
          - type: 'null'
          title: Pka Base
          description: Most basic pKa (conjugate acid of the base). Omit if no basic group.
        rb:
          type: number
          maximum: 50.0
          exclusiveMinimum: 0.0
          title: Rb
          description: Blood-to-plasma ratio. CLhep is blood clearance; plasma CL = CLhep × Rb is used for t½ and Css.
          default: 1.0
        dose:
          anyOf:
          - type: number
            exclusiveMinimum: 0.0
          - type: 'null'
          title: Dose
          description: Dose (mg/kg). Optional — required for Css calculation.
        tau:
          anyOf:
          - type: number
            exclusiveMinimum: 0.0
          - type: 'null'
          title: Tau
          description: Dosing interval (hours). Optional — required for Css calculation.
        species:
          type: string
          enum:
          - human
          - rat
          - dog
          title: Species
          description: Species for physiological parameters (Qh used to derive EH).
          default: human
      type: object
      required:
      - clhep
      - fu_p
      - logp
      title: PKRequest
    ValidationError:
      properties:
        loc:
          items:
            anyOf:
            - type: string
            - type: integer
          type: array
          title: Location
        msg:
          type: string
          title: Message
        type:
          type: string
          title: Error Type
      type: object
      required:
      - loc
      - msg
      - type
      title: ValidationError
    PKResponse:
      properties:
        vd:
          type: number
          title: Vd
          description: Volume of distribution at steady state (L/kg, plasma-referenced). Schmitt 2008 tissue partitioning with Pearce 2017 calibration.
        half_life:
          type: number
          title: Half Life
          description: Elimination half-life (hours). t½ = ln2×Vd×1000/(CLp×60), CLp = CLhep×Rb
        f_oral:
          type: number
          title: F Oral
          description: Oral bioavailability (fraction). F = 1−EH, hepatic first-pass only
        css:
          anyOf:
          - type: number
          - type: 'null'
          title: Css
          description: Steady-state plasma concentration (µg/L, plasma-referenced), Css = F×Dose/(CLp×τ). Only present when dose and dosing_interval provided
        eh:
          type: number
          title: Eh
          description: Hepatic extraction ratio. EH = CLb / Qh
        species:
          type: string
          title: Species
          description: Species used for calculation
      type: object
      required:
      - vd
      - half_life
      - f_oral
      - eh
      - species
      title: PKResponse
    HTTPValidationError:
      properties:
        detail:
          items:
            $ref: '#/components/schemas/ValidationError'
          type: array
          title: Detail
      type: object
      title: HTTPValidationError
  securitySchemes:
    OAuth2PasswordBearer:
      type: oauth2
      flows:
        password:
          scopes: {}
          tokenUrl: /api/auth/login