Sertraline
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Basic Info
| FADB-China ID | C0552 |
| Substance Name | Antidepressant |
| Substance Chinese Name | 抗抑郁剂 |
| Molecular Name | Sertraline |
| Molecular Chinese Name | 舍曲林 |
| 2D Structure | |
| CAS Number | 79617-96-2 |
| PubChem CID | 68617 |
| Formula | C17H17Cl2N |
| IUPAC Name | (1S,4S)-4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine |
| InChI Key | VGKDLMBJGBXTGI-SJCJKPOMSA-N |
| InChI | InChI=1S/C17H17Cl2N/c1-20-17-9-7-12(13-4-2-3-5-14(13)17)11-6-8-15(18)16(19)10-11/h2-6,8,10,12,17,20H,7,9H2,1H3/t12-,17-/m0/s1 |
| Canonical SMILES | CNC1CCC(C2=CC=CC=C12)C3=CC(=C(C=C3)Cl)Cl |
| Isomeric SMILES | CN[C@H]1CC[C@H](C2=CC=CC=C12)C3=CC(=C(C=C3)Cl)Cl |
| CFM-ID 3.0 | URL Link |
| Related links | Processing |
| Addition Purposes | Enhance health care function |
| Molecular Synonyms |
79617-96-2
Sertralina
Sertralinum
(+)-Sertraline
Zoloft
Sertralinum [Latin]
Sertralina [Spanish]
Lustral
Sertraline
(1S,4S)-4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine
|
| Data Uploader | Shuyu Ouyang |
| Update Date | Jul 25, 2019 20:46 |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 306.2 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 2 |
| Complexity | 322 |
| Monoisotopic Mass | 305.0738049 |
| Exact Mass | 305.0738049 |
| XLogP | 4.8 |
| Formal Charge | 0 |
| Heavy Atom Count | 20 |
| Defined Atom Stereocenter Count | 2 |
| 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+ | 0.9713 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.6995 |
| P-glycoprotein Substrate | Non-substrate | 0.5858 |
| P-glycoprotein Inhibitor | Inhibitor | 0.7333 |
| Non-inhibitor | 0.8319 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.6726 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.7870 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7100 |
| CYP450 2D6 Substrate | Substrate | 0.8918 |
| CYP450 3A4 Substrate | Substrate | 0.6304 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.7909 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9307 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.6469 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.6839 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.5442 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.6633 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9151 |
| Inhibitor | 0.7185 | |
| AMES Toxicity | AMES toxic | 0.5353 |
| Carcinogens | Non-carcinogens | 0.8499 |
| Fish Toxicity | High FHMT | 0.9916 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9971 |
| Honey Bee Toxicity | Low HBT | 0.7146 |
| Biodegradation | Not ready biodegradable | 0.9522 |
| Acute Oral Toxicity | III | 0.4808 |
| Carcinogenicity (Three-class) | Non-required | 0.7805 |
ADMET -- Regression
| Model | Value | Unit |
|---|---|---|
| Aqueous solubility | -4.9452 | LogS |
| Caco-2 Permeability | 1.5931 | LogPapp, cm/s |
| Rat Acute Toxicity | 2.5020 | LD50, mol/kg |
| Fish Toxicity | 0.8121 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.9909 | pIGC50, ug/L |
Related Foods
| FADB-China ID | F0142 |
| Food Image |  |
| Food Name | Plant food supplements |
| Food Chinese Name | 植物食品补充剂 |
| Food Type | Processed food |
| References | Adulteration of Dietary Supplements by the Illegal Addition of Synthetic Drugs: A Review |