Prostanozol
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Basic Info
| FADB-China ID | C0560 |
| Substance Name | Steroids |
| Substance Chinese Name | 类固醇 |
| Molecular Name | Prostanozol |
| Molecular Chinese Name | 普罗斯它诺唑 |
| 2D Structure | |
| CAS Number | None |
| PubChem CID | 56842253 |
| Formula | C25H38N2O2 |
| IUPAC Name | (1S,2S,10S,13R,14S,17S,18S)-2,18-dimethyl-17-(oxan-2-yloxy)-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-diene |
| InChI Key | AGJAMJZFPDQSEW-KOTDIDPQSA-N |
| InChI | InChI=1S/C25H38N2O2/c1-24-11-10-20-18(19(24)8-9-22(24)29-23-5-3-4-12-28-23)7-6-17-13-21-16(15-26-27-21)14-25(17,20)2/h15,17-20,22-23H,3-14H2,1-2H3,(H,26,27)/t17-,18-,19-,20-,22-,23?,24-,25-/m0/s1 |
| Canonical SMILES | CC12CCC3C(C1CCC2OC4CCCCO4)CCC5C3(CC6=C(C5)NN=C6)C |
| Isomeric SMILES | C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2OC4CCCCO4)CC[C@@H]5[C@@]3(CC6=C(C5)NN=C6)C |
| CFM-ID 3.0 | URL Link |
| Related links | Processing |
| Addition Purposes | Enhance health care function |
| Molecular Synonyms |
Prostanozol
1186001-41-1
DTXSID40152178
(5|A,17|A)-17-[(Tetrahydro-2H-pyran-2-yl)oxy]-2'H-androst-2-eno[3,2-c]pyrazole
2'H-Androst-2-eno(3,2-c)pyrazole, 17-((tetrahydro-2H-pyran-2-yl)oxy)-, (5alpha,17beta)-
|
| Data Uploader | Shuyu Ouyang |
| Update Date | Jul 25, 2019 20:46 |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 398.6 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 2 |
| Complexity | 628 |
| Monoisotopic Mass | 398.29332847 |
| Exact Mass | 398.29332847 |
| XLogP | 5.7 |
| Formal Charge | 0 |
| Heavy Atom Count | 29 |
| Defined Atom Stereocenter Count | 7 |
| Undefined Atom Stereocenter Count | 1 |
| 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+ | 0.9873 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.5000 |
| P-glycoprotein Substrate | Substrate | 0.6078 |
| P-glycoprotein Inhibitor | Inhibitor | 0.6145 |
| Non-inhibitor | 0.9400 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.5924 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6163 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8656 |
| CYP450 2D6 Substrate | Non-substrate | 0.7340 |
| CYP450 3A4 Substrate | Substrate | 0.7067 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.5842 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.6989 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8802 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.5271 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.5684 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.6149 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9139 |
| Non-inhibitor | 0.7658 | |
| AMES Toxicity | Non AMES toxic | 0.6552 |
| Carcinogens | Non-carcinogens | 0.9145 |
| Fish Toxicity | High FHMT | 0.9565 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9675 |
| Honey Bee Toxicity | Low HBT | 0.6193 |
| Biodegradation | Not ready biodegradable | 0.9964 |
| Acute Oral Toxicity | III | 0.5618 |
| Carcinogenicity (Three-class) | Non-required | 0.5821 |
ADMET -- Regression
| Model | Value | Unit |
|---|---|---|
| Aqueous solubility | -4.1257 | LogS |
| Caco-2 Permeability | 1.1317 | LogPapp, cm/s |
| Rat Acute Toxicity | 2.5247 | LD50, mol/kg |
| Fish Toxicity | 1.1179 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.6526 | 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 |