Compound delivery / Source audit with conditional calculations
See conditional results
SS-31: intact exposure and material accounting
Useful cellular access, oral availability and actual manufacturing cost remain unknown. Repeated source values across endpoints are retained as unresolved dependence.
{
"analysis_status": "Exploratory conditional accounting, no new molecule, no fitted concentration-time or efficacy model",
"inputs_sha256": "16605bc9bd01a9442dac0c708387eafbf41c3a91ab06bb41adf4020bb4edd3c1",
"inputs_hash_convention": "UTF-8 text after universal-newline normalization to LF",
"human_context": {
"iv_parent_terminal_half_life_mean_range_h": [
3.23,
3.93
],
"iv_parent_mean_residence_time_mean_range_h": [
2.4,
2.67
],
"sc_parent_terminal_half_life_geometric_mean_range_h": [
1.76,
2.79
],
"in_vitro_human_plasma_fitted_half_life_range_h": [
26.1,
30.8
],
"range_interpretation": "Across source cohort means or assay inputs, not confidence intervals or interchangeable routes; no half-life quotient used",
"rounded_parent_plus_metabolite_urine_fraction_sum": 1.01,
"recovery_sum_interpretation": "Rounded source values retained, not normalized; adequate collection is an assumption for the clearance calculation, not established from individual records here"
},
"conditional_clearance_partition": {
"parent_urine_fraction_anchor_approx": 0.1,
"assumptions": [
"adequate IV unchanged-parent recovery collection",
"linear time-invariant parent disposition",
"fixed unchanged-parent renal clearance",
"fixed distribution volume in this counterfactual; no half-life prediction made",
"q applies to all other parent disappearance, which can include renal metabolism and is not identified as plasma proteolysis",
"SC label F used as a separate approximate reference, not a matched-cohort estimate"
],
"scenarios": [
{
"remaining_other_parent_disappearance_fraction_q_hypothetical": 1.0,
"relative_parent_clearance_conditional": 1.0,
"systemic_parent_auc_gain_at_fixed_F_and_parent_input_conditional": 1.0,
"oral_F_needed_for_equal_material_to_reference_sc": 0.92,
"threshold_status": "algebraic break-even condition; not a measured oral F or attainable modification"
},
{
"remaining_other_parent_disappearance_fraction_q_hypothetical": 0.5,
"relative_parent_clearance_conditional": 0.55,
"systemic_parent_auc_gain_at_fixed_F_and_parent_input_conditional": 1.8181818181818181,
"oral_F_needed_for_equal_material_to_reference_sc": 0.5060000000000001,
"threshold_status": "algebraic break-even condition; not a measured oral F or attainable modification"
},
{
"remaining_other_parent_disappearance_fraction_q_hypothetical": 0.0,
"relative_parent_clearance_conditional": 0.1,
"systemic_parent_auc_gain_at_fixed_F_and_parent_input_conditional": 10.0,
"oral_F_needed_for_equal_material_to_reference_sc": 0.09200000000000001,
"threshold_status": "algebraic break-even condition; not a measured oral F or attainable modification"
}
],
"sensitivity_scenarios_not_a_confidence_interval": [
{
"parent_urine_fraction_hypothetical": 0.05,
"conditional_gain_if_all_other_disappearance_removed": 20.0
},
{
"parent_urine_fraction_hypothetical": 0.1,
"conditional_gain_if_all_other_disappearance_removed": 10.0
},
{
"parent_urine_fraction_hypothetical": 0.2,
"conditional_gain_if_all_other_disappearance_removed": 5.0
}
],
"universal_analogue_ceiling": null,
"uncertainty": "Rounded recovery and small normal-renal IV cohort; modification may change renal clearance, distribution, analyte identity, activity and route exposure. No universal ten-fold bound follows."
},
"unchanged_parent_oral_material_bound": {
"clearance_unchanged": true,
"oral_F_assigned": null,
"matched_outcome": "systemic intact-parent AUC, not useful intracellular exposure or duration",
"parent_mass_ratio_to_sc_formula": "0.92 / oral_F",
"mathematical_lower_bound_at_oral_F_equal_one": 0.92,
"uniform_finite_upper_bound": null,
"maximum_possible_parent_material_reduction_fraction_under_these_assumptions": 0.07999999999999996,
"finite_upper_bound_absence_reason": "Oral F can approach zero; no numeric SS-31 oral F is established by these sources.",
"useful_exposure_cost_rank": {
"eligible": false,
"missing": [
"oral_F",
"native_intracellular_access",
"relative_function_at_matched_intracellular_parent_exposure",
"final_released_material_cost"
],
"invalid": [],
"numerical_rank": null
}
},
"process_accounting": {
"source_example_final_salt_to_protected_precursor_mass_ratio": 0.35,
"mass_ratio_is_molar_yield": false,
"overall_released_parent_yield": null,
"actual_final_parent_cost": null,
"purity_assay_example_material": "crystalline Compound II intermediate, not SS-31 parent",
"actual_to_area_assumed_bulk_for_equal_assayed_intermediate_content_ratio": 1.0070921985815602,
"area_assay_example_is_final_parent_cost_estimate": false,
"cost_identity": "cost per released assayed-parent mass = total process + QC/release + rejected-batch cost / released assayed-parent mass; both numerator and denominator unidentified here",
"missing": [
"matched end-to-end batch identity",
"precursor and salt stoichiometric content closure",
"final weight assay/water/residual-solvent/counterion correction",
"released-parent output and impurity specifications",
"stage-specific recovery and rejected batches",
"labor, materials, equipment, QC and release cost"
]
},
"cell_endpoint_rows": 21,
"cell_endpoint_values_reproduced": true,
"cross_endpoint_exact_value_audit": [
{
"compound": "SS-31",
"left_cells": "Cell Viability!N2:N6",
"right_cells": "Cellular ATP!D2:D6",
"same_position_exact_matches": 2,
"compared_positions": 5,
"entire_vectors_exactly_equal": false,
"interpretation": "Source-data dependence/reuse cannot be resolved here; no cause inferred. These endpoints do not supply established independent replication."
},
{
"compound": "SS-20",
"left_cells": "Cell Viability!O2:O6",
"right_cells": "Cellular ATP!E2:E6",
"same_position_exact_matches": 2,
"compared_positions": 5,
"entire_vectors_exactly_equal": false,
"interpretation": "Source-data dependence/reuse cannot be resolved here; no cause inferred. These endpoints do not supply established independent replication."
},
{
"compound": "SPN4",
"left_cells": "Cell Viability!P2:P6",
"right_cells": "Cellular ATP!F2:F6",
"same_position_exact_matches": 3,
"compared_positions": 5,
"entire_vectors_exactly_equal": false,
"interpretation": "Source-data dependence/reuse cannot be resolved here; no cause inferred. These endpoints do not supply established independent replication."
},
{
"compound": "SPN10",
"left_cells": "Cell Viability!Q2:Q6",
"right_cells": "Cellular ATP!G2:G6",
"same_position_exact_matches": 5,
"compared_positions": 5,
"entire_vectors_exactly_equal": true,
"interpretation": "Source-data dependence/reuse cannot be resolved here; no cause inferred. These endpoints do not supply established independent replication."
}
],
"native_target_access_calibrated": false,
"functional_analogue_equivalence_established": false
}