Methyltestosterone
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Basic Info
| FADB-China ID | C0375 |
| Substance Name | Methyltestosterone |
| Substance Chinese Name | 甲基睾酮 |
| Molecular Name | Methyltestosterone |
| Molecular Chinese Name | 甲基睾酮 |
| 2D Structure | |
| CAS Number | 58-18-4 |
| PubChem CID | 6010 |
| Formula | C20H30O2 |
| IUPAC Name | (8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one |
| InChI Key | GCKMFJBGXUYNAG-HLXURNFRSA-N |
| InChI | InChI=1S/C20H30O2/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/h12,15-17,22H,4-11H2,1-3H3/t15-,16+,17+,18+,19+,20+/m1/s1 |
| Canonical SMILES | CC12CCC(=O)C=C1CCC3C2CCC4(C3CCC4(C)O)C |
| Isomeric SMILES | C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@]4(C)O)C |
| CFM-ID 3.0 | URL Link |
| Related links | Processing |
| Addition Purposes | Reduce cost, Enhance health care function |
| Data Uploader | Dachuan Zhang |
| Update Date | Jul 25, 2019 20:46 |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 302.5 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 0 |
| Complexity | 550 |
| Monoisotopic Mass | 302.22458021 |
| Exact Mass | 302.22458021 |
| XLogP | 3.4 |
| 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 | F0108 |
| Food Image |  |
| Food Name | Chinese herbal medicine |
| Food Chinese Name | 中药材 |
| Food Type | Processed food |
| References | Determination by high performance liquid chromatography of fluoxymesterone, methyltestosterone and testosterone in adulterated Chinese herbal preparations |
Potential Illegal Additives
| ID | Structure | Name | Source | PubChem Link |
|---|---|---|---|---|
Testosterone |
DrugBank, ToxinDB, T3DB, OpenFoodTox, ToxCast & Tox21 Chemicals |
Link |
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Epinandrolone |
ToxinDB, OpenFoodTox, ToxCast & Tox21 Chemicals |
Link |
||
Calusterone |
DrugBank |
Link |
||
(10ALPHA,13ALPHA,14BETA,17ALPHA)-17-HYDROXYANDROST-4-EN-3-ONE |
DrugBank, ToxinDB, T3DB, OpenFoodTox, ToxCast & Tox21 Chemicals |
Link |
||
Allylestrenol |
DrugBank, ToxCast & Tox21 Chemicals |
Link |
||
7a-methyl-19-nortestosterone |
DrugBank |
Link |
||
Ethylestrenol |
DrugBank, ToxCast & Tox21 Chemicals |
Link |
||
Levonorgestrel |
DrugBank, National Health Commission of the People's Republic of China, T3DB, ToxCast & Tox21 Chemicals |
Link |
||
Bolasterone |
DrugBank |
Link |
||
Nandrolone |
ToxinDB, OpenFoodTox, ToxCast & Tox21 Chemicals |
Link |
||
17-Hydroxyprogesterone |
ToxinDB, T3DB, ToxCast & Tox21 Chemicals |
Link |
||
Metenolone |
FRCD |
Link |
||
Ethisterone |
ToxCast & Tox21 Chemicals |
Link |
||
Mibolerone |
ToxCast & Tox21 Chemicals |
Link |
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Oxendolone |
ToxCast & Tox21 Chemicals |
Link |
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Dl-Norgestrel |
DrugBank, National Health Commission of the People's Republic of China, T3DB, ToxCast & Tox21 Chemicals |
Link |
||
Epitestosterone |
DrugBank, ToxinDB, T3DB, OpenFoodTox, ToxCast & Tox21 Chemicals |
Link |
||
Nandrolone |
ToxinDB, OpenFoodTox, ToxCast & Tox21 Chemicals |
Link |
||
20alpha-Dihydroprogesterone |
FRCD |
Link |
||
(17α)-17-hydroxy-3-oxoandrost-4-ene-17-carbonitrile |
FRCD |
Link |
||
Progesterone |
ToxCast & Tox21 Chemicals, OpenFoodTox, IARC Carcinogens Group 2B, DrugBank, CAC Veterinary Drug, ToxinDB, T3DB |
Link |
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Delta1-dihydrotestosterone |
DrugBank |
Link |
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Fluoxymesterone |
DrugBank, T3DB, ToxCast & Tox21 Chemicals |
Link |
||
4-Androstenedione |
DrugBank, ToxinDB, T3DB, ToxCast & Tox21 Chemicals |
Link |
||
4-Hydroxy-19-nortestosterone |
DrugBank |
Link |
||
Clostebol |
DrugBank, ToxCast & Tox21 Chemicals |
Link |
||
4-Androstenediol |
DrugBank |
Link |
||
Androstenedione |
DrugBank, ToxinDB, T3DB, ToxCast & Tox21 Chemicals |
Link |
||
17β-hydroxy-17-(3-hydroxy-1-propynyl)androst-4-ene-3-one |
FRCD |
Link |
||
Etienic acid |
ToxCast & Tox21 Chemicals |
Link |
||
Gestonorone |
FRCD |
Link |
||
17a-hydroxy-2-(hydroxymethylene)pregn-4-en-20-yn-3-one |
FRCD |
Link |
||
Lynestrenol |
ToxCast & Tox21 Chemicals |
Link |
||
Dimethisteron |
ToxCast & Tox21 Chemicals |
Link |
||
Norethindrone |
DrugBank, IARC Carcinogens Group 2B, National Health Commission of the People's Republic of China, T3DB, ToxCast & Tox21 Chemicals |
Link |
||
Norethisterone |
DrugBank, IARC Carcinogens Group 2B, National Health Commission of the People's Republic of China, T3DB, ToxCast & Tox21 Chemicals |
Link |