Fluoxymesterone
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Basic Info
| FADB-China ID | C0374 |
| Substance Name | Fluoxymesterone |
| Substance Chinese Name | 氟甲睾酮 |
| Molecular Name | Fluoxymesterone |
| Molecular Chinese Name | 氟甲睾酮 |
| 2D Structure | |
| CAS Number | 76-43-7 |
| PubChem CID | 6446 |
| Formula | C20H29FO3 |
| IUPAC Name | (8S,9R,10S,11S,13S,14S,17S)-9-fluoro-11,17-dihydroxy-10,13,17-trimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one |
| InChI Key | YLRFCQOZQXIBAB-RBZZARIASA-N |
| InChI | InChI=1S/C20H29FO3/c1-17-8-6-13(22)10-12(17)4-5-15-14-7-9-19(3,24)18(14,2)11-16(23)20(15,17)21/h10,14-16,23-24H,4-9,11H2,1-3H3/t14-,15-,16-,17-,18-,19-,20-/m0/s1 |
| Canonical SMILES | CC12CCC(=O)C=C1CCC3C2(C(CC4(C3CCC4(C)O)C)O)F |
| Isomeric SMILES | C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@]2([C@H](C[C@]4([C@H]3CC[C@]4(C)O)C)O)F |
| CFM-ID 3.0 | URL Link |
| Related links | Processing |
| Addition Purposes | Enhance health care function |
| Molecular Synonyms |
Fluoxymesterone
76-43-7
Fluoximesterone
Fluoxymestrone
Halotestin
Androfluorene
Androfluorone
Fluotestin
Androsterolo
Fluosterone
|
| Data Uploader | Dachuan Zhang |
| Update Date | Jul 25, 2019 20:46 |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 336.4 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 0 |
| Complexity | 630 |
| Monoisotopic Mass | 336.21007296 |
| Exact Mass | 336.21007296 |
| XLogP | 2.4 |
| Formal Charge | 0 |
| Heavy Atom Count | 24 |
| Defined Atom Stereocenter Count | 7 |
| 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+ | 0.9633 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.8586 |
| P-glycoprotein Substrate | Substrate | 0.7505 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7583 |
| Non-inhibitor | 0.8700 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8136 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7996 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8620 |
| CYP450 2D6 Substrate | Non-substrate | 0.8773 |
| CYP450 3A4 Substrate | Substrate | 0.7669 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.9041 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8159 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9286 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9170 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8354 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8585 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9430 |
| Non-inhibitor | 0.5784 | |
| AMES Toxicity | Non AMES toxic | 0.8777 |
| Carcinogens | Non-carcinogens | 0.9242 |
| Fish Toxicity | High FHMT | 0.9945 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9928 |
| Honey Bee Toxicity | High HBT | 0.8104 |
| Biodegradation | Not ready biodegradable | 1.0000 |
| Acute Oral Toxicity | III | 0.6318 |
| Carcinogenicity (Three-class) | Non-required | 0.4958 |
ADMET -- Regression
| Model | Value | Unit |
|---|---|---|
| Aqueous solubility | -4.4282 | LogS |
| Caco-2 Permeability | 1.7449 | LogPapp, cm/s |
| Rat Acute Toxicity | 2.7028 | LD50, mol/kg |
| Fish Toxicity | 0.5670 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.7656 | 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 |
|---|---|---|---|---|
Fludrocortisone |
DrugBank, ToxCast & Tox21 Chemicals |
Link |
||
Flugestone |
ToxCast & Tox21 Chemicals |
Link |
||
(11alpha,14beta)-11,17,21-trihydroxypregn-4-ene-3,20-dione |
DrugBank, ToxinDB, ToxCast & Tox21 Chemicals |
Link |
||
Methyltestosterone |
DrugBank, National Health Commission of the People's Republic of China, T3DB, ToxCast & Tox21 Chemicals |
Link |
||
Hydrocortisone |
DrugBank, ToxinDB, ToxCast & Tox21 Chemicals |
Link |