| IPAD-DB ID | D01382 |
| Name | Nitrofural |
| Category | Drugs |
| 2D Structure |
|
| 3D Structure | |
| Molecular Formula | C 6 H 6 N 4 O 4 |
| Molecular Weight | 198.14 g/mol |
| IUPAC Name | [(E)-(5-nitrofuran-2-yl)methylideneamino]urea |
| InChI | InChI=1S/C6H6N4O4/c7-6(11)9-8-3-4-1-2-5(14-4)10(12)13/h1-3H,(H3,7,9,11)/b8-3+ |
| InChIKey | IAIWVQXQOWNYOU-FPYGCLRLSA-N |
| Canonical SMILES | C1=C(OC(=C1)[N+](=O)[O-])C=NNC(=O)N |
| PubChem CID | 5447130 |
| DrugBank Accession Number | DB00336 |
| CAS Registry Number | 59-87-0 |
| Ki | |
| EC50 | |
| IC50 | |
| Inhibition | |
| Toxicity | |
| ROS(reactive oxygen species) | - |
| Metal Chelating | - |
| BBB(blood-brain barrier) | - |
| Target Protein | Aβ42 |
| Effects | |
| Research Models | Molecular docking |
| Ref. Link |
| Molecular Weight(Computed by SwissADME) | 198.14 |
| Hac(Computed by SwissADME) | 14 |
| Volume(Computed by ADMETlab 2.0) | 169.742 |
| Density(Computed by ADMETlab 2.0) | 1.167 |
| nRing(Computed by ADMETlab 2.0) | 1 |
| MaxRing(Computed by ADMETlab 2.0) | 5 |
| nHet(Computed by ADMETlab 2.0) | 8 |
| fChar(Computed by ADMETlab 2.0) | 0 |
| nRig(Computed by ADMETlab 2.0) | 8 |
| Flexibility(Computed by ADMETlab 2.0) | 0.5 |
| Stero Centers(Computed by ADMETlab 2.0) | 0 |
| LogS(Computed by ADMETlab 2.0) | -2.145 |
| LogD(Computed by ADMETlab 2.0) | 0.413 |
| logP(Computed by ADMETlab 2.0) | 0.642 |
| TPSA(Computed by SwissADME) | 126.44 |
| Hbond Acceptor(Computed by SwissADME) | 5 |
| Hbond Donor(Computed by SwissADME) | 2 |
| Rotatable Bonds(Computed by SwissADME) | 4 |
| GI Absorption(Computed by SwissADME) | High |
| BBB(blood-brain barrier) Permeant(Computed by SwissADME) | No |
| P-gp Substrate(Computed by SwissADME) | No |
| CYP1A2 Inhibitor(Computed by SwissADME) | No |
| CYP2C19 Inhibitor(Computed by SwissADME) | No |
| CYP2C9 Inhibitor(Computed by SwissADME) | No |
| CYP2D6 Inhibitor(Computed by SwissADME) | No |
| CYP3A4 Inhibitor(Computed by SwissADME) | No |
| log Kp(Skin Permeation)(Computed by SwissADME) | -7.35 |
| Lipinski(Computed by SwissADME) | 0 |
| Ghose(Computed by SwissADME) | 0 |
| Veber(Computed by SwissADME) | 0 |
| Egan(Computed by SwissADME) | 0 |
| Muegge(Computed by SwissADME) | 1 |
| Bioavailability Score(Computed by SwissADME) | 0.55 |