Halfordinol
PubChem CID: 442858
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Halfordinol, 4210-82-6, 4-(2-pyridin-3-yl-1,3-oxazol-5-yl)phenol, C10596, YTC-F_000321, AC1L9DIZ, Egelenine, 4-[2-(3-Pyridinyl)-5-oxazolyl]phenol, Phenol, p-[2-(3-pyridyl)-5-oxazolyl]-, Phenol, 4-[2-(3-pyridinyl)-5-oxazolyl]-, SureCN3194240, CHEBI:5604, SCHEMBL3194240, DTXSID70331979, FUXBKWOAAPDDGE-UHFFFAOYSA-N, 4-[2-(3-pyridyl)oxazol-5-yl]phenol, YTC_001345, 4-[2-(3-Pyridinyl)-1,3-oxazol-5-yl]phenol, 4-[2-(3-Pyridinyl)-1,3-oxazol-5-yl]phenol #, Q27106821 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 59.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(C2CCC(C3CCCCC3)C2)CC1 |
| Np Classifier Class | Oxazole alkaloids, Pyridine alkaloids |
| Deep Smiles | Occcccc6))ccnco5)ccccnc6 |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Azoles |
| Scaffold Graph Node Level | C1CCC(C2CNC(C3CCCNC3)O2)CC1 |
| Classyfire Subclass | Oxazoles |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 267.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-(2-pyridin-3-yl-1,3-oxazol-5-yl)phenol |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C14H10N2O2 |
| Scaffold Graph Node Bond Level | c1ccc(-c2cnc(-c3cccnc3)o2)cc1 |
| Inchi Key | FUXBKWOAAPDDGE-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | aegelinine |
| Esol Class | Soluble |
| Functional Groups | cO, cnc, coc |
| Compound Name | Halfordinol |
| Exact Mass | 238.074 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 238.074 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 238.24 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C14H10N2O2/c17-12-5-3-10(4-6-12)13-9-16-14(18-13)11-2-1-7-15-8-11/h1-9,17H |
| Smiles | C1=CC(=CN=C1)C2=NC=C(O2)C3=CC=C(C=C3)O |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tyrosine alkaloids, Nicotinic acid alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Aegle Marmelos (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279