Famotidine
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Basic Info
| FADB-China ID | C0402 |
| Substance Name | Famotidine |
| Substance Chinese Name | 法莫替丁 |
| Molecular Name | Famotidine |
| Molecular Chinese Name | 法莫替丁 |
| 2D Structure | |
| CAS Number | 76824-35-6 |
| PubChem CID | 5702160 |
| Formula | C8H15N7O2S3 |
| IUPAC Name | 3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide |
| InChI Key | XUFQPHANEAPEMJ-UHFFFAOYSA-N |
| InChI | InChI=1S/C8H15N7O2S3/c9-6(15-20(12,16)17)1-2-18-3-5-4-19-8(13-5)14-7(10)11/h4H,1-3H2,(H2,9,15)(H2,12,16,17)(H4,10,11,13,14) |
| Canonical SMILES | C1=C(N=C(S1)N=C(N)N)CSCCC(=NS(=O)(=O)N)N |
| Isomeric SMILES | C1=C(N=C(S1)N=C(N)N)CSCC/C(=N/S(=O)(=O)N)/N |
| CFM-ID 3.0 | URL Link |
| Related links | Processing |
| Addition Purposes | Reduce cost |
| Molecular Synonyms |
76824-35-6
Pepcid AC
Digervin
Dispromil
Famodil
Gastridin
Pepcidine
Pepdine
Famotidine
Quamatel
|
| Data Uploader | Dachuan Zhang |
| Update Date | Jul 25, 2019 20:46 |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 337.5 |
| Hydrogen Bond Donor Count | 4 |
| Hydrogen Bond Acceptor Count | 8 |
| Rotatable Bond Count | 7 |
| Complexity | 469 |
| Monoisotopic Mass | 337.04493628 |
| Exact Mass | 337.04493628 |
| XLogP | -0.6 |
| Formal Charge | 0 |
| Heavy Atom Count | 20 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 1 |
ADMET
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9382 |
| Human Intestinal Absorption | HIA+ | 0.9156 |
| Caco-2 Permeability | Caco2- | 0.8957 |
| P-glycoprotein Substrate | Non-substrate | 0.5839 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9044 |
| Non-inhibitor | 0.8701 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.6802 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.4607 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7898 |
| CYP450 2D6 Substrate | Non-substrate | 0.9115 |
| CYP450 3A4 Substrate | Non-substrate | 0.7558 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.9045 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9071 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9231 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9025 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8309 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9297 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8366 |
| Inhibitor | 0.6481 | |
| AMES Toxicity | Non AMES toxic | 0.5827 |
| Carcinogens | Non-carcinogens | 0.9182 |
| Fish Toxicity | Low FHMT | 0.9091 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.6672 |
| Honey Bee Toxicity | Low HBT | 0.7246 |
| Biodegradation | Not ready biodegradable | 0.9324 |
| Acute Oral Toxicity | III | 0.7717 |
| Carcinogenicity (Three-class) | Non-required | 0.4939 |
ADMET -- Regression
| Model | Value | Unit |
|---|---|---|
| Aqueous solubility | -2.6244 | LogS |
| Caco-2 Permeability | -0.0741 | LogPapp, cm/s |
| Rat Acute Toxicity | 1.9523 | LD50, mol/kg |
| Fish Toxicity | 1.8079 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.3640 | pIGC50, ug/L |
Related Foods
| FADB-China ID | F0108 |
| Food Image |  |
| Food Name | Chinese herbal medicine |
| Food Chinese Name | 中药材 |
| Food Type | Processed food |
| References | Rapid and reliable determination of illegal adulterant in herbal medicines and dietary supplements by LC/MS/MS |