Cathinone
PubChem CID: 62258
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| Compound Synonyms | Cathinone, Norephedrone, d-Cathinone, 71031-15-7, Catinona, Cathinone [INN], (-)-Cathinone, Cathinonum, (2S)-2-amino-1-phenylpropan-1-one, l-Cathinone, (S)-2-Aminopropiophenone, alpha-Aminopropiophenone, Cathinonum [INN-Latin], Catinona [INN-Spanish], S-(-)-cathinone, (S)-(-)-Cathinone, 1-Propanone, 2-amino-1-phenyl-, (2S)-, (-)-alpha-Aminopropiophenone, BRN 5247015, CCRIS 9310, CHEBI:4110, (-)-.alpha.-Aminopropiophenone, 1-Propanone, 2-amino-1-phenyl-, (S)-, CATHINONE [MI], C08301, CATHINONE [MART.], 540EI4406J, CATHINONE [WHO-DD], Cathinone (incb:green list), Cathinine, J18.754B, CATHINONE [USP IMPURITY], Cathinonum (INN-Latin), Catinona (INN-Spanish), CATHINONE (MART.), AMFETAMINE SULFATE IMPURITY C [EP IMPURITY], CATHINONE (USP IMPURITY), CATHINONE [INCB:GREEN LIST], NCGC00168262-01, NCGC00168262-02, AMFETAMINE SULFATE IMPURITY C (EP IMPURITY), (-)-alpha-Amino-propiophenone, HSDB 7996, DEA No. 1235, UNII-540EI4406J, S(-)-Cathinone, (2S)-2-Amino-1-phenyl-1-propanone, SCHEMBL34513, CHEMBL2104047, DTXSID0050427, 1-propanone, 2-amino-1-phenyl, 2-Amino-1-phenyl-1-propanone #, PDSP1_001350, PDSP2_001334, DB01560, NS00001122, Q414242 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 43.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Phenylalanine-derived alkaloids |
| Deep Smiles | C[C@@H]C=O)cccccc6)))))))N |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 138.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Uniprot Id | P28565, O94925, n.a. |
| Iupac Name | (2S)-2-amino-1-phenylpropan-1-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 1.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H11NO |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PUAQLLVFLMYYJJ-ZETCQYMHSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.2222222222222222 |
| Logs | -1.1 |
| Rotatable Bond Count | 2.0 |
| Logd | 0.605 |
| Synonyms | cathinine, cathinone |
| Esol Class | Very soluble |
| Functional Groups | CN, cC(C)=O |
| Compound Name | Cathinone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 149.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 149.084 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 149.19 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -1.7296329636363634 |
| Inchi | InChI=1S/C9H11NO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7H,10H2,1H3/t7-/m0/s1 |
| Smiles | C[C@@H](C(=O)C1=CC=CC=C1)N |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Pseudoalkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Catha Edulis (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 2. Outgoing r'ship
FOUND_INto/from Ephedra Equisetina (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Ephedra Intermedia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Ephedra Sinica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all