Chlormadinone
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Basic Info
| Common Name | Chlormadinone(F06052) |
| 2D Structure | |
| FRCD ID | F06052 |
| CAS Number | 1961-77-9 |
| PubChem CID | 5284533 |
| Formula | C21H27ClO3 |
| IUPAC Name | (8R,9S,10R,13S,14S,17R)-17-acetyl-6-chloro-17-hydroxy-10,13-dimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one |
| InChI Key | VUHJZBBCZGVNDZ-TTYLFXKOSA-N |
| InChI | InChI=1S/C21H27ClO3/c1-12(23)21(25)9-6-16-14-11-18(22)17-10-13(24)4-7-19(17,2)15(14)5-8-20(16,21)3/h10-11,14-16,25H,4-9H2,1-3H3/t14-,15+,16+,19-,20+,21+/m1/s1 |
| Canonical SMILES | CC(=O)C1(CCC2C1(CCC3C2C=C(C4=CC(=O)CCC34C)Cl)C)O |
| Isomeric SMILES | CC(=O)[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C=C(C4=CC(=O)CC[C@]34C)Cl)C)O |
| Synonyms |
Chlormadinone
Chlormadinon
1961-77-9
UNII-SDS4N642GG
6-Chloro-17-hydroxypregna-4,6-diene-3,20-dione
SDS4N642GG
Clormadinone [DCIT]
NCGC00181768-01
Chlormadinone [INN:BAN]
Chlormadinonum [INN-Latin]
|
| 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 | Pregnane steroids |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Gluco/mineralocorticoids, progestogins and derivatives |
| Alternative Parents | |
| Molecular Framework | Aliphatic homopolycyclic compounds |
| Substituents | Progestogin-skeleton - 20-oxosteroid - 3-oxosteroid - 6-halo-steroid - Halo-steroid - Hydroxysteroid - Oxosteroid - 17-hydroxysteroid - Cyclohexenone - Cyclic alcohol - Tertiary alcohol - Alpha-hydroxy ketone - Cyclic ketone - Ketone - Vinyl chloride - Vinyl halide - Haloalkene - Chloroalkene - Organochloride - Organohalogen compound - Hydrocarbon derivative - Carbonyl group - Alcohol - Organic oxygen compound - Organooxygen compound - Organic oxide - Aliphatic homopolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as gluco/mineralocorticoids, progestogins and derivatives. These are steroids with a structure based on a hydroxylated prostane moiety. |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 362.894 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 1 |
| Complexity | 723 |
| Monoisotopic Mass | 362.165 |
| Exact Mass | 362.165 |
| XLogP | 3 |
| Formal Charge | 0 |
| Heavy Atom Count | 25 |
| 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+ | 0.9765 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.7641 |
| P-glycoprotein Substrate | Substrate | 0.6940 |
| P-glycoprotein Inhibitor | Inhibitor | 0.5760 |
| Non-inhibitor | 0.8509 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8034 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8446 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8304 |
| CYP450 2D6 Substrate | Non-substrate | 0.9134 |
| CYP450 3A4 Substrate | Substrate | 0.7737 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.9314 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8247 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8865 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7586 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8420 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9027 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9382 |
| Non-inhibitor | 0.6956 | |
| AMES Toxicity | Non AMES toxic | 0.8974 |
| Carcinogens | Non-carcinogens | 0.9257 |
| Fish Toxicity | High FHMT | 0.9978 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9963 |
| Honey Bee Toxicity | High HBT | 0.7874 |
| Biodegradation | Not ready biodegradable | 0.9969 |
| Acute Oral Toxicity | IV | 0.6200 |
| Carcinogenicity (Three-class) | Non-required | 0.5376 |
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -4.8696 | LogS |
| Caco-2 Permeability | 1.6503 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.5909 | LD50, mol/kg |
| Fish Toxicity | 0.4928 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.8705 | pIGC50, ug/L |
MRLs
| Food | Product Code | Country | MRLs | Application Date | Notes |
|---|---|---|---|---|---|
| Anguilliformes | Japan | 0.002ppm | |||
| Honey | Japan | 0.002ppm | |||
| Other Aquatic Animal | Japan | 0.002ppm | |||
| Crustaceans | Japan | 0.002ppm | |||
| Shelled Molluscas | Japan | 0.002ppm | |||
| Other Fish | Japan | 0.002ppm | |||
| Perciformes | Japan | 0.002ppm | |||
| Salmoniformes | Japan | 0.002ppm | |||
| Other Poultry,Eggs | Japan | 0.002ppm | |||
| Chicken,Eggs | Japan | 0.002ppm | |||
| Chicken,Edible Offal | Japan | 0.002ppm | |||
| Other Poultry Animals,Kidney | Japan | 0.002ppm | |||
| Chicken,Kidney | Japan | 0.002ppm | |||
| Other Poultry Animals,Liver | Japan | 0.002ppm | |||
| Chicken,Liver | Japan | 0.002ppm | |||
| Other Poultry Animals,Fat | Japan | 0.002ppm | |||
| Chicken,Fat | Japan | 0.002ppm | |||
| Chicken,Muscle | Japan | 0.002ppm | |||
| Milk | Japan | 0.003ppm | |||
| Pig,Edible Offal | Japan | 0.002ppm |