Progesterone (Predicted)
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Basic Info
| FADB-China ID | P2306 |
| Molecular Name | Progesterone |
| Basis for prediction | Methyltestosterone |
| Similarity (based on Tanimoto coefficient and ECFP6 fingerprint) | 0.7170 |
| Similarity (based on Tanimoto coefficient and Daylight fingerprint) | 0.7146 |
| Similarity (based on MCS) | 0.8750 |
| 2D Structure | |
| SMILES | CC(=O)C1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C |
| 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+ | 0.9820 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.7724 |
| P-glycoprotein Substrate | Substrate | 0.5449 |
| P-glycoprotein Inhibitor | Inhibitor | 0.8841 |
| Inhibitor | 0.6043 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.6931 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6698 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8470 |
| CYP450 2D6 Substrate | Non-substrate | 0.8795 |
| CYP450 3A4 Substrate | Substrate | 0.7408 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.9045 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9071 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9533 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.6514 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8309 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8203 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.7451 |
| Non-inhibitor | 0.7454 | |
| AMES Toxicity | Non AMES toxic | 0.9626 |
| Carcinogens | Non-carcinogens | 0.9151 |
| Fish Toxicity | High FHMT | 0.9772 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9576 |
| Honey Bee Toxicity | High HBT | 0.8388 |
| Biodegradation | Not ready biodegradable | 0.9575 |
| Acute Oral Toxicity | III | 0.8127 |
| Carcinogenicity (Three-class) | Warning | 0.4528 |
ADMET -- Regression
| Model | Value | Unit |
|---|---|---|
| Aqueous solubility | -4.3674 | LogS |
| Caco-2 Permeability | 1.7921 | LogPapp, cm/s |
| Rat Acute Toxicity | 1.8041 | LD50, mol/kg |
| Fish Toxicity | 0.1402 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.7068 | pIGC50, ug/L |
References
| Title | Data Sources |
|---|---|
| Source | ToxCast & Tox21 Chemicals, OpenFoodTox, IARC Carcinogens Group 2B, DrugBank, CAC Veterinary Drug, ToxinDB, T3DB |
| PubChem Link | URL Link |