Dehydroepiandrosterone
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Basic Info
| FADB-China ID | C0564 |
| Substance Name | Anabolic steroids |
| Substance Chinese Name | 合成类固醇 |
| Molecular Name | Dehydroepiandrosterone |
| Molecular Chinese Name | 脱氢表雄酮 |
| 2D Structure | |
| CAS Number | 53-43-0 |
| PubChem CID | 5881 |
| Formula | C19H28O2 |
| IUPAC Name | (3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one |
| InChI Key | FMGSKLZLMKYGDP-USOAJAOKSA-N |
| InChI | InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3/t13-,14-,15-,16-,18-,19-/m0/s1 |
| Canonical SMILES | CC12CCC3C(C1CCC2=O)CC=C4C3(CCC(C4)O)C |
| Isomeric SMILES | C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CC=C4[C@@]3(CC[C@@H](C4)O)C |
| CFM-ID 3.0 | URL Link |
| Related links | Processing |
| Addition Purposes | Enhance health care function |
| Molecular Synonyms |
Dehydroepiandrosterone
DHEA
PRASTERONE
53-43-0
Dehydroisoandrosterone
Androstenolone
Psicosterone
Diandron
Diandrone
Trans-Dehydroandrosterone
|
| Data Uploader | Shuyu Ouyang |
| Update Date | Jul 25, 2019 20:46 |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 288.4 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 0 |
| Complexity | 508 |
| Monoisotopic Mass | 288.20893014 |
| Exact Mass | 288.20893014 |
| XLogP | 3.2 |
| Formal Charge | 0 |
| Heavy Atom Count | 21 |
| 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+ | 0.9611 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.8816 |
| P-glycoprotein Substrate | Substrate | 0.6176 |
| P-glycoprotein Inhibitor | Inhibitor | 0.6272 |
| Non-inhibitor | 0.9014 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7596 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7019 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8415 |
| CYP450 2D6 Substrate | Non-substrate | 0.9116 |
| CYP450 3A4 Substrate | Substrate | 0.7404 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.9313 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9672 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9476 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9025 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8399 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9013 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8861 |
| Non-inhibitor | 0.7176 | |
| AMES Toxicity | Non AMES toxic | 0.9382 |
| Carcinogens | Non-carcinogens | 0.9470 |
| Fish Toxicity | High FHMT | 0.9828 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9530 |
| Honey Bee Toxicity | High HBT | 0.8440 |
| Biodegradation | Not ready biodegradable | 0.8998 |
| Acute Oral Toxicity | IV | 0.6180 |
| Carcinogenicity (Three-class) | Warning | 0.5238 |
ADMET -- Regression
| Model | Value | Unit |
|---|---|---|
| Aqueous solubility | -4.1825 | LogS |
| Caco-2 Permeability | 1.8990 | LogPapp, cm/s |
| Rat Acute Toxicity | 1.5214 | LD50, mol/kg |
| Fish Toxicity | 0.5145 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.6032 | 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 |