Androstadienedione
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Basic Info
| FADB-China ID | C0562 |
| Substance Name | Steroids |
| Substance Chinese Name | 类固醇 |
| Molecular Name | Androstadienedione |
| Molecular Chinese Name | 雄烯二酮 |
| 2D Structure | |
| CAS Number | 897-06-3 |
| PubChem CID | 13472 |
| Formula | C19H24O2 |
| IUPAC Name | (8R,9S,10R,13S,14S)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione |
| InChI Key | LUJVUUWNAPIQQI-QAGGRKNESA-N |
| InChI | InChI=1S/C19H24O2/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/h7,9,11,14-16H,3-6,8,10H2,1-2H3/t14-,15-,16-,18-,19-/m0/s1 |
| Canonical SMILES | CC12CCC3C(C1CCC2=O)CCC4=CC(=O)C=CC34C |
| Isomeric SMILES | C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=CC(=O)C=C[C@]34C |
| CFM-ID 3.0 | URL Link |
| Related links | Processing |
| Addition Purposes | Enhance health care function |
| Molecular Synonyms |
Androsta-1,4-diene-3,17-dione
Boldione
1,4-Androstadiene-3,17-dione
Androstadienedione
897-06-3
1-Dehydroandrostenedione
NSC 49080
UNII-2166Q8568W
EINECS 212-977-2
ANDROSTA-1,4-DIEN-3,17-DIONE
|
| Data Uploader | Shuyu Ouyang |
| Update Date | Jul 25, 2019 20:46 |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 284.4 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 0 |
| Complexity | 584 |
| Monoisotopic Mass | 284.17763001 |
| Exact Mass | 284.17763001 |
| XLogP | 3 |
| Formal Charge | 0 |
| Heavy Atom Count | 21 |
| Defined Atom Stereocenter Count | 5 |
| 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+ | 0.9793 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.8011 |
| P-glycoprotein Substrate | Substrate | 0.5526 |
| P-glycoprotein Inhibitor | Inhibitor | 0.8564 |
| Non-inhibitor | 0.6615 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.6632 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6953 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8548 |
| CYP450 2D6 Substrate | Non-substrate | 0.9131 |
| CYP450 3A4 Substrate | Substrate | 0.7193 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.9046 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9387 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9386 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8138 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8483 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8067 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.7599 |
| Non-inhibitor | 0.7469 | |
| AMES Toxicity | Non AMES toxic | 0.9508 |
| Carcinogens | Non-carcinogens | 0.9313 |
| Fish Toxicity | High FHMT | 0.9773 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8648 |
| Honey Bee Toxicity | High HBT | 0.8182 |
| Biodegradation | Not ready biodegradable | 0.9343 |
| Acute Oral Toxicity | III | 0.7373 |
| Carcinogenicity (Three-class) | Warning | 0.4588 |
ADMET -- Regression
| Model | Value | Unit |
|---|---|---|
| Aqueous solubility | -3.7528 | LogS |
| Caco-2 Permeability | 1.7593 | LogPapp, cm/s |
| Rat Acute Toxicity | 1.5360 | LD50, mol/kg |
| Fish Toxicity | 0.2662 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.5188 | 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 |