Methandienone
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Basic Info
| FADB-China ID | C0555 |
| Substance Name | Stimulants |
| Substance Chinese Name | 兴奋剂 |
| Molecular Name | Methandienone |
| Molecular Chinese Name | 甲烷二烯酮 |
| 2D Structure | |
| CAS Number | 72-63-9 |
| PubChem CID | 6300 |
| Formula | C20H28O2 |
| IUPAC Name | (8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13,17-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one |
| InChI Key | XWALNWXLMVGSFR-HLXURNFRSA-N |
| InChI | InChI=1S/C20H28O2/c1-18-9-6-14(21)12-13(18)4-5-15-16(18)7-10-19(2)17(15)8-11-20(19,3)22/h6,9,12,15-17,22H,4-5,7-8,10-11H2,1-3H3/t15-,16+,17+,18+,19+,20+/m1/s1 |
| Canonical SMILES | CC12CCC3C(C1CCC2(C)O)CCC4=CC(=O)C=CC34C |
| Isomeric SMILES | C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C)O)CCC4=CC(=O)C=C[C@]34C |
| CFM-ID 3.0 | URL Link |
| Related links | Processing |
| Addition Purposes | Enhance health care function |
| Data Uploader | Shuyu Ouyang |
| Update Date | Jul 25, 2019 20:46 |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 300.4 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 0 |
| Complexity | 589 |
| Monoisotopic Mass | 300.20893014 |
| Exact Mass | 300.20893014 |
| XLogP | 3.6 |
| Formal Charge | 0 |
| Heavy Atom Count | 22 |
| Defined Atom Stereocenter Count | 6 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 1 |
ADMET
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9774 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.8737 |
| P-glycoprotein Substrate | Substrate | 0.6431 |
| P-glycoprotein Inhibitor | Inhibitor | 0.5981 |
| Non-inhibitor | 0.7320 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7570 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7029 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8075 |
| CYP450 2D6 Substrate | Non-substrate | 0.8604 |
| CYP450 3A4 Substrate | Substrate | 0.7916 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8619 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8844 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9510 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.6629 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8713 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8711 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8860 |
| Non-inhibitor | 0.7219 | |
| AMES Toxicity | Non AMES toxic | 0.9429 |
| Carcinogens | Non-carcinogens | 0.9361 |
| Fish Toxicity | High FHMT | 0.9843 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9856 |
| Honey Bee Toxicity | High HBT | 0.8578 |
| Biodegradation | Not ready biodegradable | 0.9494 |
| Acute Oral Toxicity | III | 0.8143 |
| Carcinogenicity (Three-class) | Warning | 0.4727 |
ADMET -- Regression
| Model | Value | Unit |
|---|---|---|
| Aqueous solubility | -4.4034 | LogS |
| Caco-2 Permeability | 1.9466 | LogPapp, cm/s |
| Rat Acute Toxicity | 2.0516 | LD50, mol/kg |
| Fish Toxicity | 0.4580 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.7885 | pIGC50, ug/L |
Related Foods
| FADB-China ID | F0142 |
| Food Image |  |
| Food Name | Plant food supplements |
| Food Chinese Name | 植物食品补充剂 |
| Food Type | Processed food |
| References | Adulteration of Dietary Supplements by the Illegal Addition of Synthetic Drugs: A Review |