| IPAD-DB ID | D01036 |
| Name | 7-fluoro-1,3-diphenylisoquinoline-1-amine |
| Category | Drugs |
| 2D Structure |
|
| 3D Structure | |
| Molecular Formula | C 2 1 H 1 7 F N 2 |
| Molecular Weight | 316.4 |
| IUPAC Name | 7-fluoro-1,3-diphenyl-2H-isoquinolin-1-amine |
| InChI | InChI=1S/C21H17FN2/c22-18-12-11-16-13-20(15-7-3-1-4-8-15)24-21(23,19(16)14-18)17-9-5-2-6-10-17/h1-14,24H,23H2 |
| InChIKey | XPTSCAXJKHLALF-UHFFFAOYSA-N |
| Canonical SMILES | C1=CC=C(C=C1)C2=CC3=C(C=C(C=C3)F)C(N2)(C4=CC=CC=C4)N |
| PubChem CID | 129849570 |
| DrugBank Accession Number | - |
| CAS Registry Number | - |
| Ki | - |
| EC50 | - |
| IC50 | - |
| Inhibition | - |
| Toxicity | - |
| ROS(reactive oxygen species) | - |
| Metal Chelating | - |
| BBB(blood-brain barrier) | - |
| Target Protein | Acetylcholinesterase (AChE) |
| Effects | - |
| Research Models | - |
| Ref. Link |
| Molecular Weight(Computed by SwissADME) | 316.37 |
| Hac(Computed by SwissADME) | 24 |
| Volume(Computed by ADMETlab 2.0) | 339.243 |
| Density(Computed by ADMETlab 2.0) | 0.932 |
| nRing(Computed by ADMETlab 2.0) | 4 |
| MaxRing(Computed by ADMETlab 2.0) | 10 |
| nHet(Computed by ADMETlab 2.0) | 3 |
| fChar(Computed by ADMETlab 2.0) | 0 |
| nRig(Computed by ADMETlab 2.0) | 23 |
| Flexibility(Computed by ADMETlab 2.0) | 0.087 |
| Stero Centers(Computed by ADMETlab 2.0) | 1 |
| LogS(Computed by ADMETlab 2.0) | -4.893 |
| LogD(Computed by ADMETlab 2.0) | 3.695 |
| logP(Computed by ADMETlab 2.0) | 3.959 |
| TPSA(Computed by SwissADME) | 38.05 |
| Hbond Acceptor(Computed by SwissADME) | 2 |
| Hbond Donor(Computed by SwissADME) | 2 |
| Rotatable Bonds(Computed by SwissADME) | 2 |
| 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) | Yes |
| CYP3A4 Inhibitor(Computed by SwissADME) | No |
| log Kp(Skin Permeation)(Computed by SwissADME) | -5.11 |
| Lipinski(Computed by SwissADME) | 1 |
| 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 |