Clenproperol
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Basic Info
| FADB-China ID | C0192 |
| Substance Name | Beta stimulants |
| Substance Chinese Name | Β-兴奋剂类药物 |
| Molecular Name | Clenproperol |
| Molecular Chinese Name | 克仑丙罗 |
| 2D Structure | |
| CAS Number | 38339-11-6 |
| PubChem CID | 217246 |
| Formula | C11H16Cl2N2O |
| IUPAC Name | 1-(4-amino-3,5-dichlorophenyl)-2-(propan-2-ylamino)ethanol |
| InChI Key | JXUDZCJTCKCTQK-UHFFFAOYSA-N |
| InChI | InChI=1S/C11H16Cl2N2O/c1-6(2)15-5-10(16)7-3-8(12)11(14)9(13)4-7/h3-4,6,10,15-16H,5,14H2,1-2H3 |
| Canonical SMILES | CC(C)NCC(C1=CC(=C(C(=C1)Cl)N)Cl)O |
| Isomeric SMILES | CC(C)NCC(C1=CC(=C(C(=C1)Cl)N)Cl)O |
| CFM-ID 3.0 | URL Link |
| Related links | Planting/breeding |
| Addition Purposes | Increase lean meat percentage |
| Molecular Synonyms |
AC1Q3LZR
AC1L528O
Clenproperol
38339-11-6
BRN 2376535
1-(4-amino-3,5-dichlorophenyl)-2-(propan-2-ylamino)ethanol
CHEMBL1159713
Benzenemethanol, 4-amino-3,5-dichloro-alpha-(((1-methylethyl)amino)methyl)-
Benzenemethanol,4-amino-3,5-dichloro-R- [[(1-methylethyl)amino]methyl]-
4-Amino-3,5-dichloro-alpha-(((1-methylethyl)amino)methyl)benzenemethanol
|
| Data Uploader | MinQing Cai |
| Update Date | Aug 02, 2019 11:59 |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 263.16 |
| Hydrogen Bond Donor Count | 3 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 4 |
| Complexity | 204 |
| Monoisotopic Mass | 262.0639685 |
| Exact Mass | 262.0639685 |
| XLogP | 2 |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| 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+ | 0.8565 |
| Human Intestinal Absorption | HIA+ | 0.9638 |
| Caco-2 Permeability | Caco2+ | 0.5753 |
| P-glycoprotein Substrate | Non-substrate | 0.5095 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9171 |
| Non-inhibitor | 0.9769 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8879 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5726 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8205 |
| CYP450 2D6 Substrate | Non-substrate | 0.7034 |
| CYP450 3A4 Substrate | Non-substrate | 0.6630 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6131 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9217 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8652 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8811 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8514 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7271 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9414 |
| Non-inhibitor | 0.8344 | |
| AMES Toxicity | Non AMES toxic | 0.7250 |
| Carcinogens | Non-carcinogens | 0.5400 |
| Fish Toxicity | High FHMT | 0.9249 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9917 |
| Honey Bee Toxicity | Low HBT | 0.8181 |
| Biodegradation | Not ready biodegradable | 0.9928 |
| Acute Oral Toxicity | III | 0.7381 |
| Carcinogenicity (Three-class) | Non-required | 0.6601 |
ADMET -- Regression
| Model | Value | Unit |
|---|---|---|
| Aqueous solubility | -2.6158 | LogS |
| Caco-2 Permeability | 1.0711 | LogPapp, cm/s |
| Rat Acute Toxicity | 2.5396 | LD50, mol/kg |
| Fish Toxicity | 1.3715 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.5857 | pIGC50, ug/L |
Related Foods
| FADB-China ID | F0070 |
| Food Image |  |
| Food Name | Pork, red meat and liver |
| Food Chinese Name | 猪肉、牛羊肉及肝脏 |
| Food Type | Non-processed food |
| References | List of non-edible substances that may be illegally added in food (fourth batch) |