2-(1-Hydroxyethyl)naphtho(2,3-b)furan-4,9-dione
PubChem CID: 150068
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| Compound Synonyms | 83889-95-6, 2-(1-Hydroxyethyl)naphtho(2,3-b)furan-4,9-dione, 2-(1-hydroxyethyl)benzo[f][1]benzofuran-4,9-dione, Naphtho[2,3-b]furan-4,9-dione, 2-(1-hydroxyethyl)-, 2-(1-hydroxyethyl)naphtho[2,3-b]furan-4,9-dione, Naphtho(2,3-b)furan-4,9-dione, 2-(1-hydroxyethyl)-, CHEMBL294323, SCHEMBL1887185, SAXKEWRSGLPYPB-UHFFFAOYSA-N, DTXSID601004021, E80314, 2-(1-hydroxyethyl)naphtho[2,3-b]furan-4,9-quinone |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 67.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C2CCCCC2C(C)C2CCCC12 |
| Np Classifier Class | Naphthoquinones |
| Deep Smiles | CCcccco5)C=O)ccC6=O))cccc6)))))))))))O |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Naphthofurans |
| Scaffold Graph Node Level | OC1C2CCCCC2C(O)C2OCCC12 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 378.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a. |
| Iupac Name | 2-(1-hydroxyethyl)benzo[f][1]benzofuran-4,9-dione |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 1.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C14H10O4 |
| Scaffold Graph Node Bond Level | O=C1c2ccccc2C(=O)c2occc21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SAXKEWRSGLPYPB-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.1428571428571428 |
| Logs | -3.446 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.149 |
| Synonyms | 2-(1-hydroxyethyl)-naphtho[2,3-b] furan-4,9-dione, 2-(1-hydroxyethyl)naphtho[2,3-b]-furan-4,9-dione, 2-(1-hydroxyethyl)naphthol[2,3-b]furan-4,9-dione, 2-(1-hydroxyethylnaphtho[2,3-b]furan-4,9-dione |
| Esol Class | Soluble |
| Functional Groups | CO, cC(c)=O, coc |
| Compound Name | 2-(1-Hydroxyethyl)naphtho(2,3-b)furan-4,9-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 242.058 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 242.058 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 242.23 |
| 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 | -2.8746482222222225 |
| Inchi | InChI=1S/C14H10O4/c1-7(15)11-6-10-12(16)8-4-2-3-5-9(8)13(17)14(10)18-11/h2-7,15H,1H3 |
| Smiles | CC(C1=CC2=C(O1)C(=O)C3=CC=CC=C3C2=O)O |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Naphthalenes |
- 1. Outgoing r'ship
FOUND_INto/from Crescentia Cujete (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Kigelia Africana (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Tabebuia Rosea (Plant) Rel Props:Reference:ISBN:9788172363093; ISBN:9788185042138