| IPAD-DB ID | S00827 |
| Name | RS-0406 |
| Category | Synthetic compounds |
| 2D Structure |
|
| 3D Structure | |
| Molecular Formula | C 1 6 H 1 4 N 4 O 2 |
| Molecular Weight | 294.31 g/mol |
| IUPAC Name | 3-[[6-(3-hydroxyanilino)pyridazin-3-yl]amino]phenol |
| InChI | InChI=1S/C16H14N4O2/c21-13-5-1-3-11(9-13)17-15-7-8-16(20-19-15)18-12-4-2-6-14(22)10-12/h1-10, 21-22H, (H, 17, 19)(H, 18, 20) |
| InChIKey | GYNDFOLSPPBBIK-UHFFFAOYSA-N |
| Canonical SMILES | C1=CC(=CC(=C1)O)NC2=NN=C(C=C2)NC3=CC(=CC=C3)O |
| PubChem CID | 9882580 |
| DrugBank Accession Number | - |
| CAS Registry Number | 530112-00-6 |
| Ki | - |
| EC50 | |
| IC50 | |
| Inhibition | |
| Toxicity | |
| ROS(reactive oxygen species) | |
| Metal Chelating | |
| BBB(blood-brain barrier) | |
| Target Protein | Aβ1-42 |
| Effects | |
| Research Models | In vitro |
| Ref. Link |
| Molecular Weight(Computed by SwissADME) | 294.31 |
| Hac(Computed by SwissADME) | 22 |
| Volume(Computed by ADMETlab 2.0) | 297.462 |
| Density(Computed by ADMETlab 2.0) | 0.989 |
| nRing(Computed by ADMETlab 2.0) | 3 |
| MaxRing(Computed by ADMETlab 2.0) | 6 |
| nHet(Computed by ADMETlab 2.0) | 6 |
| fChar(Computed by ADMETlab 2.0) | 0 |
| nRig(Computed by ADMETlab 2.0) | 20 |
| Flexibility(Computed by ADMETlab 2.0) | 0.1 |
| Stero Centers(Computed by ADMETlab 2.0) | 0 |
| LogS(Computed by ADMETlab 2.0) | -2.59 |
| LogD(Computed by ADMETlab 2.0) | 3.118 |
| logP(Computed by ADMETlab 2.0) | 3.004 |
| TPSA(Computed by SwissADME) | 90.3 |
| Hbond Acceptor(Computed by SwissADME) | 4 |
| Hbond Donor(Computed by SwissADME) | 4 |
| 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) | Yes |
| CYP2C19 Inhibitor(Computed by SwissADME) | No |
| CYP2C9 Inhibitor(Computed by SwissADME) | No |
| CYP2D6 Inhibitor(Computed by SwissADME) | No |
| CYP3A4 Inhibitor(Computed by SwissADME) | Yes |
| log Kp(Skin Permeation)(Computed by SwissADME) | -6.05 |
| Lipinski(Computed by SwissADME) | 0 |
| Ghose(Computed by SwissADME) | 0 |
| Veber(Computed by SwissADME) | 0 |
| Egan(Computed by SwissADME) | 0 |
| Muegge(Computed by SwissADME) | 0 |
| Bioavailability Score(Computed by SwissADME) | 0.55 |