Indolylbutyric Acid
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Basic Info
| Common Name | Indolylbutyric Acid(F06293) |
| 2D Structure | |
| FRCD ID | F06293 |
| CAS Number | |
| PubChem CID | 19085256 |
| Formula | C12H13NO2 |
| IUPAC Name | 2-(1H-indol-2-yl)butanoic acid |
| InChI Key | VYPKFHFVKFKHMK-UHFFFAOYSA-N |
| InChI | InChI=1S/C12H13NO2/c1-2-9(12(14)15)11-7-8-5-3-4-6-10(8)13-11/h3-7,9,13H,2H2,1H3,(H,14,15) |
| Canonical SMILES | CCC(C1=CC2=CC=CC=C2N1)C(=O)O |
| Isomeric SMILES | CCC(C1=CC2=CC=CC=C2N1)C(=O)O |
| Synonyms |
VYPKFHFVKFKHMK-UHFFFAOYSA-N
indolylbutyric acid
2-indolylbutyric acid
SCHEMBL977577
AKOS022920045
|
| Classifies |
Pesticide
|
| Update Date | Nov 13, 2018 17:07 |
Chemical Taxonomy
| Kingdom | Organic compounds |
| Superclass | Organoheterocyclic compounds |
| Class | Indoles and derivatives |
| Subclass | Indoles |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Indoles |
| Alternative Parents | |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Indole - Substituted pyrrole - Benzenoid - Pyrrole - Heteroaromatic compound - Azacycle - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxide - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as indoles. These are compounds containing an indole moiety, which consists of pyrrole ring fused to benzene to form 2,3-benzopyrrole. |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 203.241 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 3 |
| Complexity | 242 |
| Monoisotopic Mass | 203.095 |
| Exact Mass | 203.095 |
| XLogP | 2.6 |
| Formal Charge | 0 |
| Heavy Atom Count | 15 |
| Defined Atom Stereocenter Count | 0 |
| 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+ | 0.9472 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2- | 0.5437 |
| P-glycoprotein Substrate | Non-substrate | 0.7107 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9799 |
| Non-inhibitor | 0.9380 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9173 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.4041 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7786 |
| CYP450 2D6 Substrate | Non-substrate | 0.8096 |
| CYP450 3A4 Substrate | Non-substrate | 0.7777 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.5073 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.6910 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9395 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7657 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9300 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8748 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9688 |
| Non-inhibitor | 0.9314 | |
| AMES Toxicity | Non AMES toxic | 0.9189 |
| Carcinogens | Non-carcinogens | 0.8939 |
| Fish Toxicity | High FHMT | 0.8632 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9161 |
| Honey Bee Toxicity | High HBT | 0.5320 |
| Biodegradation | Not ready biodegradable | 0.5667 |
| Acute Oral Toxicity | III | 0.6999 |
| Carcinogenicity (Three-class) | Non-required | 0.6255 |
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.9853 | LogS |
| Caco-2 Permeability | 0.7276 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.9774 | LD50, mol/kg |
| Fish Toxicity | 2.1445 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.1317 | pIGC50, ug/L |
MRLs
| Food | Product Code | Country | MRLs | Application Date | Notes |
|---|---|---|---|---|---|
| FRUITS, FRESH or FROZEN; TREE NUTS | 0100000 | European Union | 0.1* | 16/08/2016 | |
| Citrus fruits | 0110000 | European Union | 0.1* | 16/08/2016 | |
| Grapefruits (Natsudaidais, Shaddocks/pomelos, Sweeties/oroblancos, Tangelolos, Tangelos (except minneolas)/Ugli®, Other hybrids of Citrus paradisi, not elsewhere mentioned,) | 0110010 | European Union | 0.1* | 16/08/2016 | |
| Roman rocket/rucola (Wall rocket,) | 0251060 | European Union | 0.1* | 16/08/2016 | |
| Lemons (Buddha's hands/Buddha's fingers, Citrons,) | 0110030 | European Union | 0.1* | 16/08/2016 | |
| Limes (Indian sweet limes/Palestine sweet limes, Kaffir limes, Sweet limes/mosambis, Tahiti limes, Limequats,) | 0110040 | European Union | 0.1* | 16/08/2016 | |
| Mandarins (Calamondins, Clementines, Cleopatra mandarins, Minneolas, Satsumas/clausellinas, Tangerines/dancy mandarins, Tangors, Other hybrids of Citrus reticulata, not elsewhere mentioned,) | 0110050 | European Union | 0.1* | 16/08/2016 | |
| Others (2) | 0110990 | European Union | 0.1* | 16/08/2016 | |
| Tree nuts | 0120000 | European Union | 0.1* | 16/08/2016 | |
| Almonds (Apricot kernels, Bitter almonds, Canarium nuts/galip nuts, Pili nuts, Okari nuts,) | 0120010 | European Union | 0.1* | 16/08/2016 | |
| Brazil nuts | 0120020 | European Union | 0.1* | 16/08/2016 | |
| Cashew nuts | 0120030 | European Union | 0.1* | 16/08/2016 | |
| Chestnuts | 0120040 | European Union | 0.1* | 16/08/2016 | |
| Coconuts (Areca nuts/betel nuts,) | 0120050 | European Union | 0.1* | 16/08/2016 | |
| Hazelnuts/cobnuts (Acorns, Filberts,) | 0120060 | European Union | 0.1* | 16/08/2016 | |
| Macadamias | 0120070 | European Union | 0.1* | 16/08/2016 | |
| Pecans (Hickory nuts,) | 0120080 | European Union | 0.1* | 16/08/2016 | |
| Pistachios | 0120100 | European Union | 0.1* | 16/08/2016 | |
| Walnuts | 0120110 | European Union | 0.1* | 16/08/2016 | |
| Others (2) | 0120990 | European Union | 0.1* | 16/08/2016 |