Hydrochlorothiazide (Predicted)
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Basic Info
| FADB-China ID | P2714 |
| Molecular Name | Hydrochlorothiazide |
| Basis for prediction | Methyclothiazide |
| Similarity (based on Tanimoto coefficient and ECFP6 fingerprint) | 0.5983 |
| Similarity (based on Tanimoto coefficient and Daylight fingerprint) | 0.7368 |
| Similarity (based on MCS) | 0.8500 |
| 2D Structure | |
| SMILES | NS(=O)(=O)c1cc2c(cc1Cl)NCNS2(=O)=O |
| 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- | 0.9659 |
| Human Intestinal Absorption | HIA+ | 0.9202 |
| Caco-2 Permeability | Caco2- | 0.8956 |
| P-glycoprotein Substrate | Non-substrate | 0.6533 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8624 |
| Non-inhibitor | 0.8688 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8416 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.5370 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7664 |
| CYP450 2D6 Substrate | Non-substrate | 0.8333 |
| CYP450 3A4 Substrate | Non-substrate | 0.6217 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.9401 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9071 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9252 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9025 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9569 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9036 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9576 |
| Non-inhibitor | 0.9135 | |
| AMES Toxicity | Non AMES toxic | 0.9133 |
| Carcinogens | Non-carcinogens | 0.7986 |
| Fish Toxicity | High FHMT | 0.5204 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8323 |
| Honey Bee Toxicity | Low HBT | 0.7671 |
| Biodegradation | Not ready biodegradable | 0.9964 |
| Acute Oral Toxicity | III | 0.7809 |
| Carcinogenicity (Three-class) | Non-required | 0.6937 |
ADMET -- Regression
| Model | Value | Unit |
|---|---|---|
| Aqueous solubility | -2.6823 | LogS |
| Caco-2 Permeability | -0.0597 | LogPapp, cm/s |
| Rat Acute Toxicity | 2.0666 | LD50, mol/kg |
| Fish Toxicity | 1.8355 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.5073 | pIGC50, ug/L |
References
| Title | Data Sources |
|---|---|
| Source | DrugBank, IARC Carcinogens Group 2B, National Health Commission of the People's Republic of China, T3DB, ToxCast & Tox21 Chemicals |
| PubChem Link | URL Link |