Ipconazole
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Basic Info
| Common Name | Ipconazole(F06295) |
| 2D Structure | |
| FRCD ID | F06295 |
| CAS Number | 125225-28-7 |
| PubChem CID | 86211 |
| Formula | C18H24ClN3O |
| IUPAC Name | 2-[(4-chlorophenyl)methyl]-5-propan-2-yl-1-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol |
| InChI Key | QTYCMDBMOLSEAM-UHFFFAOYSA-N |
| InChI | InChI=1S/C18H24ClN3O/c1-13(2)17-8-5-15(9-14-3-6-16(19)7-4-14)18(17,23)10-22-12-20-11-21-22/h3-4,6-7,11-13,15,17,23H,5,8-10H2,1-2H3 |
| Canonical SMILES | CC(C)C1CCC(C1(CN2C=NC=N2)O)CC3=CC=C(C=C3)Cl |
| Isomeric SMILES | CC(C)C1CCC(C1(CN2C=NC=N2)O)CC3=CC=C(C=C3)Cl |
| Synonyms |
Cyclopentanol, 2-[(4-chlorophenyl)methyl]-5-(1-methylethyl)-1-(1H-1,2,4-triazol-1-ylmethyl)-
Ipconazole
125225-28-7
CHEBI:81770
QTYCMDBMOLSEAM-UHFFFAOYSA-N
2-[(4-chlorophenyl)methyl]-5-propan-2-yl-1-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol
2-((4-chlorophenyl)methyl)-5-(1-methylethyl)-1-(1H-1,2,4-triazol-1-ylmethyl)cyclopentanol
Ipconazole [ISO]
2-[(4-chlorophenyl)methyl]-5-(1-methylethyl)-1-(1H-1,2,4-triazol-1-ylmethyl)cyclopentanol
Cyclopentanol, 2-((4-chlorophenyl)methyl)-5-(1-methylethyl)-1-(1H-1,2,4-triazol-1-ylmethyl)-
|
| Classifies |
Pesticide
|
| Update Date | Nov 13, 2018 17:07 |
Chemical Taxonomy
| Kingdom | Organic compounds |
| Superclass | Lipids and lipid-like molecules |
| Class | Prenol lipids |
| Subclass | Monoterpenoids |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Iridoids and derivatives |
| Alternative Parents | |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Aromatic monoterpenoid - 11-noriridane monoterpenoid - Monocyclic monoterpenoid - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Cyclopentanol - Benzenoid - 1,2,4-triazole - Tertiary alcohol - Azole - Cyclic alcohol - Heteroaromatic compound - Azacycle - Organoheterocyclic compound - Hydrocarbon derivative - Organopnictogen compound - Alcohol - Organic oxygen compound - Organic nitrogen compound - Organohalogen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as iridoids and derivatives. These are monoterpenes containing a skeleton structurally characterized by the presence of a cylopentane fused to a pyran ( forming a 4,7-dimethylcyclopenta[c]pyran), or a derivative where the pentane moiety is open. |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 333.86 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 5 |
| Complexity | 387 |
| Monoisotopic Mass | 333.161 |
| Exact Mass | 333.161 |
| XLogP | 4.1 |
| Formal Charge | 0 |
| Heavy Atom Count | 23 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 3 |
| 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+ | 0.5528 |
| Human Intestinal Absorption | HIA+ | 0.9968 |
| Caco-2 Permeability | Caco2+ | 0.5089 |
| P-glycoprotein Substrate | Substrate | 0.6505 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.6207 |
| Inhibitor | 0.5861 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.5121 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7339 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7389 |
| CYP450 2D6 Substrate | Non-substrate | 0.7862 |
| CYP450 3A4 Substrate | Substrate | 0.6929 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7930 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7132 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.7884 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.5584 |
| CYP450 3A4 Inhibitor | Inhibitor | 0.6724 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7278 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.6715 |
| Non-inhibitor | 0.6474 | |
| AMES Toxicity | Non AMES toxic | 0.6719 |
| Carcinogens | Non-carcinogens | 0.8251 |
| Fish Toxicity | High FHMT | 0.9936 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9594 |
| Honey Bee Toxicity | Low HBT | 0.8467 |
| Biodegradation | Not ready biodegradable | 1.0000 |
| Acute Oral Toxicity | III | 0.7236 |
| Carcinogenicity (Three-class) | Non-required | 0.5423 |
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.9448 | LogS |
| Caco-2 Permeability | 0.9316 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.2730 | LD50, mol/kg |
| Fish Toxicity | 1.3914 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.5724 | pIGC50, ug/L |
MRLs
| Food | Product Code | Country | MRLs | Application Date | Notes |
|---|---|---|---|---|---|
| Blackberries | 0153010 | European Union | 0.01* | 01/09/2008 | |
| FRUITS, FRESH or FROZEN; TREE NUTS | 0100000 | European Union | 0.01* | 01/09/2008 | |
| Citrus fruits | 0110000 | European Union | 0.01* | 01/09/2008 | |
| Grapefruits (Natsudaidais, Shaddocks/pomelos, Sweeties/oroblancos, Tangelolos, Tangelos (except minneolas)/Ugli®, Other hybrids of Citrus paradisi, not elsewhere mentioned,) | 0110010 | European Union | 0.01* | 01/09/2008 | |
| Oranges (Bergamots, Bitter oranges/sour oranges, Blood oranges, Cara caras, Chinottos, Trifoliate oranges, Other hybrids of Citrus sinensis, not elsewhere mentioned,) | 0110020 | European Union | 0.01* | 01/09/2008 | |
| Lemons (Buddha's hands/Buddha's fingers, Citrons,) | 0110030 | European Union | 0.01* | 01/09/2008 | |
| Limes (Indian sweet limes/Palestine sweet limes, Kaffir limes, Sweet limes/mosambis, Tahiti limes, Limequats,) | 0110040 | European Union | 0.01* | 01/09/2008 | |
| Mandarins (Calamondins, Clementines, Cleopatra mandarins, Minneolas, Satsumas/clausellinas, Tangerines/dancy mandarins, Tangors, Other hybrids of Citrus reticulata, not elsewhere mentioned,) | 0110050 | European Union | 0.01* | 01/09/2008 | |
| Others (2) | 0110990 | European Union | 0.01* | 01/09/2008 | |
| Tree nuts | 0120000 | European Union | 0.01* | 01/09/2008 | |
| Almonds (Apricot kernels, Bitter almonds, Canarium nuts/galip nuts, Pili nuts, Okari nuts,) | 0120010 | European Union | 0.01* | 01/09/2008 | |
| Brazil nuts | 0120020 | European Union | 0.01* | 01/09/2008 | |
| Cashew nuts | 0120030 | European Union | 0.01* | 01/09/2008 | |
| Chestnuts | 0120040 | European Union | 0.01* | 01/09/2008 | |
| Coconuts (Areca nuts/betel nuts,) | 0120050 | European Union | 0.01* | 01/09/2008 | |
| Hazelnuts/cobnuts (Acorns, Filberts,) | 0120060 | European Union | 0.01* | 01/09/2008 | |
| Macadamias | 0120070 | European Union | 0.01* | 01/09/2008 | |
| Pecans (Hickory nuts,) | 0120080 | European Union | 0.01* | 01/09/2008 | |
| Pistachios | 0120100 | European Union | 0.01* | 01/09/2008 | |
| Walnuts | 0120110 | European Union | 0.01* | 01/09/2008 |