Ephedroxane
PubChem CID: 161171
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| Compound Synonyms | Ephedroxane, 16251-46-0, (4S,5R)-3,4-dimethyl-5-phenyl-1,3-oxazolidin-2-one, C11H13NO2, L-Ephedroxane, (4S,5R)-3,4-dimethyl-5-phenyl-2-oxazolidinone, SCHEMBL1743559, CHEBI:81372, DTXSID80167382, MNYARIILPGRTQL-WPRPVWTQSA-N, NS00094794, C17902, Q27155310, 2-Oxazolidinone, 3,4-dimethyl-5-phenyl-, (4S-cis)- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 29.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC(C2CCCCC2)C1 |
| Deep Smiles | C[C@@H]NC)C=O)O[C@@H]5cccccc6 |
| Heavy Atom Count | 14.0 |
| Classyfire Class | Azolidines |
| Scaffold Graph Node Level | OC1NCC(C2CCCCC2)O1 |
| Classyfire Subclass | Oxazolidines |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 223.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (4S,5R)-3,4-dimethyl-5-phenyl-1,3-oxazolidin-2-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 1.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H13NO2 |
| Scaffold Graph Node Bond Level | O=C1NCC(c2ccccc2)O1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | MNYARIILPGRTQL-WPRPVWTQSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.3636363636363636 |
| Logs | -1.955 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.905 |
| Synonyms | ephedroxane |
| Esol Class | Soluble |
| Functional Groups | CN1CCOC1=O |
| Compound Name | Ephedroxane |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 191.095 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 191.095 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 191.23 |
| 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 | -2.4485688571428574 |
| Inchi | InChI=1S/C11H13NO2/c1-8-10(14-11(13)12(8)2)9-6-4-3-5-7-9/h3-8,10H,1-2H3/t8-,10-/m0/s1 |
| Smiles | C[C@H]1[C@H](OC(=O)N1C)C2=CC=CC=C2 |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Ephedra Distachya (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 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 Gerardiana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Ephedra Intermedia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Ephedra Minuta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Ephedra Sinica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Sida Acuta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all