Altrenogest
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Basic Info
| Common Name | Altrenogest(F06113) |
| 2D Structure | |
| FRCD ID | F06113 |
| CAS Number | 850-52-2 |
| PubChem CID | 10041070 |
| Formula | C21H26O2 |
| IUPAC Name | (8S,13S,14S,17R)-17-hydroxy-13-methyl-17-prop-2-enyl-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one |
| InChI Key | VWAUPFMBXBWEQY-ANULTFPQSA-N |
| InChI | InChI=1S/C21H26O2/c1-3-10-21(23)12-9-19-18-6-4-14-13-15(22)5-7-16(14)17(18)8-11-20(19,21)2/h3,8,11,13,18-19,23H,1,4-7,9-10,12H2,2H3/t18-,19+,20+,21+/m1/s1 |
| Canonical SMILES | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2(CC=C)O |
| Isomeric SMILES | C[C@]12C=CC3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@]2(CC=C)O |
| Synonyms |
DRC 6246
Altrenogest
850-52-2
Allyltrenbolone
Regumate
UNII-2U0X0JA2NB
RU-2267
A-35957
RU 2267
2U0X0JA2NB
|
| Classifies |
Predicted: Illegal Additives
|
| Update Date | Nov 13, 2018 17:07 |
Chemical Taxonomy
| Kingdom | Organic compounds |
| Superclass | Lipids and lipid-like molecules |
| Class | Steroids and steroid derivatives |
| Subclass | Estrane steroids |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Estrogens and derivatives |
| Alternative Parents | |
| Molecular Framework | Aliphatic homopolycyclic compounds |
| Substituents | Estrogen-skeleton - 3-oxosteroid - Hydroxysteroid - 17-hydroxysteroid - Oxosteroid - Cyclohexenone - Cyclic alcohol - Tertiary alcohol - Cyclic ketone - Ketone - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Alcohol - Organooxygen compound - Aliphatic homopolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as estrogens and derivatives. These are steroids with a structure containing a 3-hydroxylated estrane. |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 310.437 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 2 |
| Complexity | 665 |
| Monoisotopic Mass | 310.193 |
| Exact Mass | 310.193 |
| XLogP | 2.8 |
| Formal Charge | 0 |
| Heavy Atom Count | 23 |
| Defined Atom Stereocenter Count | 4 |
| 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+ | 0.9627 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.8619 |
| P-glycoprotein Substrate | Substrate | 0.6505 |
| P-glycoprotein Inhibitor | Inhibitor | 0.5617 |
| Non-inhibitor | 0.7730 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.6505 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6946 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8034 |
| CYP450 2D6 Substrate | Non-substrate | 0.9037 |
| CYP450 3A4 Substrate | Substrate | 0.7220 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8946 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9306 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9477 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.5533 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8888 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7930 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.7685 |
| Non-inhibitor | 0.7666 | |
| AMES Toxicity | Non AMES toxic | 0.8970 |
| Carcinogens | Non-carcinogens | 0.9522 |
| Fish Toxicity | High FHMT | 0.9958 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9206 |
| Honey Bee Toxicity | High HBT | 0.8383 |
| Biodegradation | Not ready biodegradable | 0.9761 |
| Acute Oral Toxicity | III | 0.6003 |
| Carcinogenicity (Three-class) | Non-required | 0.5095 |
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -4.2692 | LogS |
| Caco-2 Permeability | 1.6542 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.0957 | LD50, mol/kg |
| Fish Toxicity | 0.1163 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.7205 | pIGC50, ug/L |
MRLs
| Food | Product Code | Country | MRLs | Application Date | Notes |
|---|---|---|---|---|---|
| Other Poultry Animals,Kidney | Japan | 0.003ppm | |||
| Other Poultry Animals,Liver | Japan | 0.003ppm | |||
| Chicken,Liver | Japan | 0.003ppm | |||
| Other Poultry Animals,Fat | Japan | 0.003ppm | |||
| Other Terrestrial Mammals,Liver | Japan | 0.003ppm | |||
| Muscle Of Swine | United States | 0.pb | |||
| Liver Of Swine | United States | 0.pb | |||
| Honey | Japan | 0.003ppm | |||
| Other Aquatic Animal | Japan | 0.003ppm | |||
| Other Poultry Animals,Muscle | Japan | 0.003ppm | |||
| Chicken,Muscle | Japan | 0.003ppm | |||
| Milk | Japan | 0.003ppm | |||
| Other Terrestrial Mammals,Edible Offal | Japan | 0.003ppm | |||
| Pig,Edible Offal | Japan | 0.005ppm | |||
| Cattle,Edible Offal | Japan | 0.003ppm | |||
| Other Terrestrial Mammals,Kidney | Japan | 0.003ppm | |||
| Pig,Kidney | Japan | 0.005ppm | |||
| Cattle,Kidney | Japan | 0.003ppm | |||
| Pig,Liver | Japan | 0.005ppm | |||
| Cattle,Liver | Japan | 0.003ppm |