Carazolol
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Basic Info
| FADB-China ID | C0291 |
| Substance Name | Sedative |
| Substance Chinese Name | 镇静剂 |
| Molecular Name | Carazolol |
| Molecular Chinese Name | 咔唑心安 |
| 2D Structure | |
| CAS Number | 57775-29-8 |
| PubChem CID | 71739 |
| Formula | C18H22N2O2 |
| IUPAC Name | 1-(9H-carbazol-4-yloxy)-3-(propan-2-ylamino)propan-2-ol |
| InChI Key | BQXQGZPYHWWCEB-UHFFFAOYSA-N |
| InChI | InChI=1S/C18H22N2O2/c1-12(2)19-10-13(21)11-22-17-9-5-8-16-18(17)14-6-3-4-7-15(14)20-16/h3-9,12-13,19-21H,10-11H2,1-2H3 |
| Canonical SMILES | CC(C)NCC(COC1=CC=CC2=C1C3=CC=CC=C3N2)O |
| Isomeric SMILES | CC(C)NCC(COC1=CC=CC2=C1C3=CC=CC=C3N2)O |
| CFM-ID 3.0 | URL Link |
| Related links | Planting/breeding, Transportation |
| Addition Purposes | Calm, hypnosis, reduce energy consumption |
| Data Uploader | MinQing Cai |
| Update Date | Aug 02, 2019 14:10 |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 298.4 |
| Hydrogen Bond Donor Count | 3 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 6 |
| Complexity | 350 |
| Monoisotopic Mass | 298.16812796 |
| Exact Mass | 298.16812796 |
| XLogP | 3.6 |
| Formal Charge | 0 |
| Heavy Atom Count | 22 |
| 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+ | 0.6556 |
| Human Intestinal Absorption | HIA+ | 0.9959 |
| Caco-2 Permeability | Caco2+ | 0.8412 |
| P-glycoprotein Substrate | Substrate | 0.7237 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8004 |
| Non-inhibitor | 0.8340 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7467 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8153 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7967 |
| CYP450 2D6 Substrate | Substrate | 0.8770 |
| CYP450 3A4 Substrate | Non-substrate | 0.6474 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6390 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8298 |
| CYP450 2D6 Inhibitor | Inhibitor | 0.7052 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7971 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.6076 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.5795 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9435 |
| Inhibitor | 0.7179 | |
| AMES Toxicity | Non AMES toxic | 0.9133 |
| Carcinogens | Non-carcinogens | 0.9337 |
| Fish Toxicity | High FHMT | 0.9525 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9363 |
| Honey Bee Toxicity | Low HBT | 0.5331 |
| Biodegradation | Not ready biodegradable | 0.9958 |
| Acute Oral Toxicity | II | 0.6422 |
| Carcinogenicity (Three-class) | Non-required | 0.6005 |
ADMET -- Regression
| Model | Value | Unit |
|---|---|---|
| Aqueous solubility | -2.9246 | LogS |
| Caco-2 Permeability | 0.9445 | LogPapp, cm/s |
| Rat Acute Toxicity | 2.9313 | LD50, mol/kg |
| Fish Toxicity | 1.4128 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.2208 | pIGC50, ug/L |
Related Foods
| FADB-China ID | F0077 |
| Food Image |  |
| Food Name | Pork |
| Food Chinese Name | 猪肉 |
| Food Type | Processed food |
| References | List of non-edible substances that may be illegally added in food (fourth batch) |