Diazepam
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Basic Info
| FADB-China ID | C0530 |
| Substance Name | Diazepam |
| Substance Chinese Name | 地西泮 |
| Molecular Name | Diazepam |
| Molecular Chinese Name | 地西泮 |
| 2D Structure | |
| CAS Number | 439-14-5 |
| PubChem CID | 3016 |
| Formula | C16H13ClN2O |
| IUPAC Name | 7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one |
| InChI Key | AAOVKJBEBIDNHE-UHFFFAOYSA-N |
| InChI | InChI=1S/C16H13ClN2O/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3 |
| Canonical SMILES | CN1C(=O)CN=C(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3 |
| Isomeric SMILES | CN1C(=O)CN=C(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3 |
| CFM-ID 3.0 | URL Link |
| Related links | Planting/breeding |
| Addition Purposes | Increased survival |
| Data Uploader | MinQing Cai |
| Update Date | Jul 25, 2019 20:46 |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 284.74 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 1 |
| Complexity | 403 |
| Monoisotopic Mass | 284.0716407 |
| Exact Mass | 284.0716407 |
| XLogP | 3 |
| Formal Charge | 0 |
| Heavy Atom Count | 20 |
| Defined Atom Stereocenter Count | 0 |
| 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+ | 0.9934 |
| Human Intestinal Absorption | HIA+ | 0.9948 |
| Caco-2 Permeability | Caco2+ | 0.8867 |
| P-glycoprotein Substrate | Substrate | 0.6610 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.5557 |
| Non-inhibitor | 0.8383 | |
| Renal Organic Cation Transporter | Inhibitor | 0.6152 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5050 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.6699 |
| CYP450 2D6 Substrate | Non-substrate | 0.9116 |
| CYP450 3A4 Substrate | Substrate | 0.8177 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.8175 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.5562 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8580 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.5221 |
| CYP450 3A4 Inhibitor | Inhibitor | 0.6423 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.5693 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9948 |
| Non-inhibitor | 0.8734 | |
| AMES Toxicity | Non AMES toxic | 0.9133 |
| Carcinogens | Non-carcinogens | 0.8312 |
| Fish Toxicity | High FHMT | 0.8161 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9202 |
| Honey Bee Toxicity | Low HBT | 0.8885 |
| Biodegradation | Not ready biodegradable | 1.0000 |
| Acute Oral Toxicity | II | 0.6937 |
| Carcinogenicity (Three-class) | Non-required | 0.7316 |
ADMET -- Regression
| Model | Value | Unit |
|---|---|---|
| Aqueous solubility | -3.8124 | LogS |
| Caco-2 Permeability | 1.8610 | LogPapp, cm/s |
| Rat Acute Toxicity | 2.5946 | LD50, mol/kg |
| Fish Toxicity | 1.3807 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.8343 | pIGC50, ug/L |
Related Foods
| FADB-China ID | F0141 |
| Food Image |  |
| Food Name | Aquatic products |
| Food Chinese Name | 水产品 |
| Food Type | Processed food |
| References | 食品快速检测方法征集目录 |
Potential Illegal Additives
| ID | Structure | Name | Source | PubChem Link |
|---|---|---|---|---|
Fludiazepam |
DrugBank, T3DB |
Link |
||
Halazepam |
DrugBank, , T3DB |
Link |
||
Temazepam |
DrugBank, T3DB, ToxCast & Tox21 Chemicals, IARC Carcinogens Group 3 |
Link |
||
Prazepam |
DrugBank, T3DB, ToxCast & Tox21 Chemicals, IARC Carcinogens Group 3 |
Link |
||
Pinazepam |
T3DB |
Link |
||
Medazepam |
T3DB, ToxCast & Tox21 Chemicals |
Link |
||
Chlorodiazepam; 7-Chloro-5-(4-chlorophenyl)-1,3-dihydro1-methyl-2H-1,4-benzo-diazepin-2-one |
FRCD |
Link |
||
Nordiazepam |
ToxCast & Tox21 Chemicals |
Link |
||
Delorazepam |
DrugBank, |
Link |
||
Oxazepam |
DrugBank, IARC Carcinogens Group 2B, National Health Commission of the People's Republic of China, ToxCast & Tox21 Chemicals |
Link |
||
Lorazepam |
DrugBank, National Health Commission of the People's Republic of China, ToxCast & Tox21 Chemicals |
Link |
||
Lormetazepam |
, National Health Commission of the People's Republic of China, T3DB |
Link |
||
Lorazepam |
DrugBank, National Health Commission of the People's Republic of China, ToxCast & Tox21 Chemicals |
Link |
||
7-Amino-flunitrazepam |
FRCD |
Link |
||
Norfludiazepam |
FRCD |
Link |
||
7-Aminonitrazepam |
FRCD |
Link |
||
Flurazepam, 2 Hydroxy Ethyl |
FRCD |
Link |