Vanadium, [.mu.-[diphosphato(4-)-. kappa.O,.kappa.O'':.kappa.O',.kappa.O''' ]]dioxodi- (Predicted)
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Basic Info
| FADB-China ID | P1815 |
| Molecular Name | Vanadium, [.mu.-[diphosphato(4-)-. kappa.O,.kappa.O'':.kappa.O',.kappa.O''' ]]dioxodi- |
| Basis for prediction | Disodium dihydrogen pyrophosphate |
| Similarity (based on Tanimoto coefficient and ECFP6 fingerprint) | 0.4706 |
| Similarity (based on Tanimoto coefficient and Daylight fingerprint) | 1.0000 |
| Similarity (based on MCS) | 0.6000 |
| 2D Structure | |
| SMILES | O=P(O)(O)OP(=O)(O)O.O=[V].O=[V] |
| CFM-ID 3.0 (Copy SMILES to the website's input box) | URL Link |
| Update Date | Jul 30, 2019 14:16 |
ADMET
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9483 |
| Human Intestinal Absorption | HIA- | 0.9476 |
| Caco-2 Permeability | Caco2- | 0.8199 |
| P-glycoprotein Substrate | Non-substrate | 0.8095 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9454 |
| Non-inhibitor | 0.9672 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9536 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7462 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8034 |
| CYP450 2D6 Substrate | Non-substrate | 0.8439 |
| CYP450 3A4 Substrate | Non-substrate | 0.7322 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.9095 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8897 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9199 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8854 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9319 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9717 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9111 |
| Non-inhibitor | 0.9491 | |
| AMES Toxicity | Non AMES toxic | 0.8634 |
| Carcinogens | Carcinogens | 0.5733 |
| Fish Toxicity | Low FHMT | 0.7020 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.6708 |
| Honey Bee Toxicity | High HBT | 0.7791 |
| Biodegradation | Not ready biodegradable | 0.7275 |
| Acute Oral Toxicity | III | 0.7572 |
| Carcinogenicity (Three-class) | Non-required | 0.5965 |
ADMET -- Regression
| Model | Value | Unit |
|---|---|---|
| Aqueous solubility | -1.2471 | LogS |
| Caco-2 Permeability | -1.0426 | LogPapp, cm/s |
| Rat Acute Toxicity | 2.2774 | LD50, mol/kg |
| Fish Toxicity | 1.6019 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.2312 | pIGC50, ug/L |
References
| Title | Data Sources |
|---|---|
| Source | HPV EPA Chemicals |
| PubChem Link | URL Link |