(-)-Anaferine
PubChem CID: 443143
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| Compound Synonyms | (-)-Anaferine, 19519-55-2, 1,3-bis[(2R)-piperidin-2-yl]propan-2-one, 1,3-di-(2R)-piperidin-2-ylacetone, D-(-)-Anaferine, CHEBI:75, SCHEMBL24804995, DTXSID10941278, 1,3-di(piperidin-2-yl)propan-2-one, 1,3-Bis[(2R)-2-piperidinyl]-2-propanone, Q27105223 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 41.1 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CC1CCCCC1)CC1CCCCC1 |
| Np Classifier Class | Piperidine alkaloids |
| Deep Smiles | O=CC[C@H]CCCCN6)))))))C[C@H]CCCCN6 |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Piperidines |
| Scaffold Graph Node Level | OC(CC1CCCCN1)CC1CCCCN1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 208.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 1,3-bis[(2R)-piperidin-2-yl]propan-2-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 0.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C13H24N2O |
| Scaffold Graph Node Bond Level | O=C(CC1CCCCN1)CC1CCCCN1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JFMCQBGTUJUOAB-VXGBXAGGSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.9230769230769232 |
| Logs | -0.491 |
| Rotatable Bond Count | 4.0 |
| Logd | 0.561 |
| Synonyms | (-)-anaferine |
| Esol Class | Very soluble |
| Functional Groups | CC(C)=O, CNC |
| Compound Name | (-)-Anaferine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 224.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 224.189 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 224.34 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -1.4583575999999996 |
| Inchi | InChI=1S/C13H24N2O/c16-13(9-11-5-1-3-7-14-11)10-12-6-2-4-8-15-12/h11-12,14-15H,1-10H2/t11-,12-/m1/s1 |
| Smiles | C1CCN[C@H](C1)CC(=O)C[C@H]2CCCCN2 |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Lysine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Withania Somnifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all