| General Information |
Synonyms, CID, CAS number, E number, COE number, JECFA number, FEMA number, Function class, link of Wikipedia |
WHO,EAFUS,Europa |
| Evaluations |
Evaluation year, ADI, Report, Tox Monograph, Specification |
JECFA |
| Laws and Regulations |
Limited Specifications, JECFA reports and monographs, Regulation numbers |
Regulations |
| Structure |
2D Structure, 3D Structure |
Pubchem |
| Computed Descriptors |
IUPAC Name, InChl, InChl Key, Canonical SMILES, Isomeric SMILES |
Pubchem |
| Physicochemical Properties |
Molecular weight, Hydrogen Bond Donor Count, Hydrogen Bond Acceptor Count, Rotatable Bond Count, Complexity, CACTVS Substructure Key Fingerprint, Topological Polar Surface Area, Monoisotopic Mass, Compound is Canonicalized, Formal Charge, Heavy Atom Count, Defined Atom Stereocenter Count, Undefined Atom Stereocenter Count, Defined Bond Stereocenter Count, Undefined Bond Stereocenter Count, Isotope Atom Count, Covalently-Bonded Unit Count |
Pubchem |
| ADMET Properties |
Blood-Brain Barrier, Human Intestinal Absorption, Caco-2 Permeability, P-glycoprotein Substrate, P-glycoprotein Inhibitor, Renal Organic Cation Transporter, Subcellular localization, CYP450 2C9 Substrate, CYP450 2D6 Substrate, CYP450 3A4 Substrate, CYP450 1A2 Inhibitor, CYP450 2C9 Inhibitor, CYP450 2D6 Inhibitor, CYP450 2C19 Inhibitor, CYP450 3A4 Inhibitor, CYP Inhibitory Promiscuity, Human Ether-a-go-go-Related Gene Inhibition, AMES Toxicity, Carcinogens, Fish Toxicity, Tetrahymena Pyriformis Toxicity, Honey Bee Toxicity, Biodegradation, Acute Oral Toxicity, Carcinogenicity (Three-class), Aqueous solubility, Rat Acute Toxicity, Inhibitor, CYP Inhibitory Promiscuity, Human Ether-a-go-go-Related Gene Inhibition, AMES Toxicity, Carcinogens, Fish Toxicity, Tetrahymena Pyriformis Toxicity, Honey Bee Toxicity, Biodegradation, Acute Oral Toxicity, Carcinogenicity (Three-class), Aqueous solubility, Rat Acute Toxicity. |
admetSAR |
| Toxicity Profile |
Mechanism of toxicity, Metabolism, Toxicity Values, Lethal Dose, Carcinogenicity, Health Effects, Symptoms, References |
T3DB |
| Taxonomic Classification |
Kingdom, Superclass, Class, Subclass, Intermediate tree nodes, Direct Parent, Alternative Parents, Molecular Framework, Substituents, Description |
ClassyFire |
| Targets |
Name, Synonyms, General Function, Specific Function, Gene Name, Uniprot ID, Molecular Weight, Organism, Number of residues, Theoretical PI, GO Classification, Cellular Location, Transmembrane Regions, Amino Acid Sequence, Gene Sequence, Chromosome Location, References |
DrugBank,T3DB |
| Biosynthesis |
Enzyme, Reaction, Reference URL |
KEGG,RHEA,RxnFinder |