Napabucasin
PubChem CID: 10331844
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| Compound Synonyms | Napabucasin, 83280-65-3, 2-Acetylfuro-1,4-naphthoquinone, 2-acetylnaphtho[2,3-b]furan-4,9-dione, BBI608, 2-acetylbenzo[f][1]benzofuran-4,9-dione, BBI-608, 2-Acetyl-4H,9H-naphtho[2,3-b]furan-4,9-dione, 2-Acetylfuranonaphthoquinone, Z1HHM49K7O, BBI 608, 2-Acetylnaphtho(2,3-b)furan-4,9-dione, Napabucasin [USAN:INN], UNII-Z1HHM49K7O, Napabucasina, Napabucasine, FNQ, MFCD28155270, Napabucasin, BBI608, Napabucasin (BBI608), NAPABUCASIN [INN], NAPABUCASIN [JAN], NAPABUCASIN [USAN], Napabucasin (BBI608)?, NAPABUCASIN [WHO-DD], CHEMBL64130, Napabucasin (JAN/USAN/INN), SCHEMBL1883845, GTPL11358, DPHUWDIXHNQOSY-UHFFFAOYSA-N, BCP07628, EX-A1314, IDA28065, BDBM50366597, NSC788900, NSC816092, s7977, AKOS027470201, CCG-266871, CS-1747, DB12155, NSC-788900, NSC-816092, AC-32935, AS-60519, DA-65928, HY-13919, 2-Acetyl-naphtho[2,3-b]furan-4,9-dione, A3110, Cancer cell stemness inhibitor (Napabucasin), NS00070834, D10717, EN300-207428, F17379, BRD-K22064724-001-01-8, NAPHTHO(2,3-B)FURAN-4,9-DIONE, 2-ACETYL-, Q27294876, Z2027914355 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 64.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C2CCCCC2C(C)C2CCCC12 |
| Np Classifier Class | Naphthoquinones |
| Deep Smiles | CC=O)cccco5)C=O)ccC6=O))cccc6 |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Naphthofurans |
| Scaffold Graph Node Level | OC1C2CCCCC2C(O)C2OCCC12 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 414.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a., Q3B792, P16435, P40763, P0DTD1, P23458, O60674, P15559, Q96SW2 |
| Iupac Name | 2-acetylbenzo[f][1]benzofuran-4,9-dione |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Target Id | NPT38 |
| Xlogp | 2.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C14H8O4 |
| Scaffold Graph Node Bond Level | O=C1c2ccccc2C(=O)c2occc21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DPHUWDIXHNQOSY-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.0714285714285714 |
| Logs | -4.084 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.391 |
| Synonyms | 2-acetyl-naphtho(2,3-b)furan-4,9-dione, 2-acetyl-naphtho-[2,3-b] furan-4,9-dione, 2-acetylnaphthol[2,3-b]furan-4,9-dione |
| Esol Class | Soluble |
| Functional Groups | cC(C)=O, cC(c)=O, coc |
| Compound Name | Napabucasin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 240.042 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 240.042 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 240.21 |
| 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 |
| Esol | -3.151949022222222 |
| Inchi | InChI=1S/C14H8O4/c1-7(15)11-6-10-12(16)8-4-2-3-5-9(8)13(17)14(10)18-11/h2-6H,1H3 |
| Smiles | CC(=O)C1=CC2=C(O1)C(=O)C3=CC=CC=C3C2=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 Kigelia Africana (Plant) Rel Props:Reference:ISBN:9788172362461 - 2. Outgoing r'ship
FOUND_INto/from Tabebuia Avellanedae (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Tabebuia Rosea (Plant) Rel Props:Reference:ISBN:9788172363093; ISBN:9788185042138