| IPAD-DB ID | D00731 |
| Name | 3,4,7,8-tetramethyl-1,10-phenanthroline |
| Category | Drugs |
| 2D Structure |
|
| 3D Structure | |
| Molecular Formula | C 1 6 H 1 6 N 2 |
| Molecular Weight | 236.31 |
| IUPAC Name | 3,4,7,8-tetramethyl-1,10-phenanthroline |
| InChI | InChI=1S/C16H16N2/c1-9-7-17-15-13(11(9)3)5-6-14-12(4)10(2)8-18-16(14)15/h5-8H,1-4H3 |
| InChIKey | NPAXPTHCUCUHPT-UHFFFAOYSA-N |
| Canonical SMILES | CC1=CN=C2C(=C1C)C=CC3=C(C(=CN=C32)C)C |
| PubChem CID | 74265 |
| DrugBank Accession Number | - |
| CAS Registry Number | - |
| Ki | - |
| EC50 | - |
| IC50 | - |
| Inhibition | - |
| Toxicity | - |
| ROS(reactive oxygen species) | - |
| Metal Chelating | - |
| BBB(blood-brain barrier) | - |
| Target Protein | Aβ |
| Effects | - |
| Research Models | - |
| Ref. Link |
| Molecular Weight(Computed by SwissADME) | 236.31 |
| Hac(Computed by SwissADME) | 18 |
| Volume(Computed by ADMETlab 2.0) | 263.161 |
| Density(Computed by ADMETlab 2.0) | 0.897 |
| nRing(Computed by ADMETlab 2.0) | 3 |
| MaxRing(Computed by ADMETlab 2.0) | 3 |
| nHet(Computed by ADMETlab 2.0) | 2 |
| fChar(Computed by ADMETlab 2.0) | 0 |
| nRig(Computed by ADMETlab 2.0) | 16 |
| Flexibility(Computed by ADMETlab 2.0) | 0 |
| Stero Centers(Computed by ADMETlab 2.0) | 0 |
| LogS(Computed by ADMETlab 2.0) | -4.914 |
| LogD(Computed by ADMETlab 2.0) | 3.612 |
| logP(Computed by ADMETlab 2.0) | 4.499 |
| TPSA(Computed by SwissADME) | 25.78 |
| Hbond Acceptor(Computed by SwissADME) | 2 |
| Hbond Donor(Computed by SwissADME) | 0 |
| Rotatable Bonds(Computed by SwissADME) | 0 |
| GI Absorption(Computed by SwissADME) | High |
| BBB(blood-brain barrier) Permeant(Computed by SwissADME) | Yes |
| P-gp Substrate(Computed by SwissADME) | Yes |
| CYP1A2 Inhibitor(Computed by SwissADME) | Yes |
| CYP2C19 Inhibitor(Computed by SwissADME) | Yes |
| 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) | -4.96 |
| 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 |