| IPAD-DB ID | D01051 |
| Name | 9-mono-N'-methylnorharman |
| Category | Drugs |
| 2D Structure |
|
| 3D Structure | |
| Molecular Formula | C 1 2 H 1 1 N 2 + |
| Molecular Weight | 183.23 |
| IUPAC Name | 2-methyl-9H-pyrido[3,4-b]indol-2-ium |
| InChI | InChI=1S/C12H10N2/c1-14-7-6-10-9-4-2-3-5-11(9)13-12(10)8-14/h2-8H,1H3/p+1 |
| InChIKey | UDHBHTHWWOQPBW-UHFFFAOYSA-O |
| Canonical SMILES | C[N+]1=CC2=C(C=C1)C3=CC=CC=C3N2 |
| PubChem CID | 3036890 |
| DrugBank Accession Number | - |
| CAS Registry Number | - |
| Ki | - |
| EC50 | - |
| IC50 | - |
| Inhibition | - |
| Toxicity | - |
| ROS(reactive oxygen species) | - |
| Metal Chelating | - |
| BBB(blood-brain barrier) | - |
| Target Protein | Monoamine Oxidase B (MAOB) |
| Effects | - |
| Research Models | - |
| Ref. Link |
| Molecular Weight(Computed by SwissADME) | 183.23 |
| Hac(Computed by SwissADME) | 14 |
| Volume(Computed by ADMETlab 2.0) | 197.932 |
| Density(Computed by ADMETlab 2.0) | 0.925 |
| nRing(Computed by ADMETlab 2.0) | 3 |
| MaxRing(Computed by ADMETlab 2.0) | 13 |
| nHet(Computed by ADMETlab 2.0) | 2 |
| fChar(Computed by ADMETlab 2.0) | 1 |
| nRig(Computed by ADMETlab 2.0) | 15 |
| Flexibility(Computed by ADMETlab 2.0) | 0 |
| Stero Centers(Computed by ADMETlab 2.0) | 0 |
| LogS(Computed by ADMETlab 2.0) | -2.954 |
| LogD(Computed by ADMETlab 2.0) | 2.089 |
| logP(Computed by ADMETlab 2.0) | 2.342 |
| TPSA(Computed by SwissADME) | 19.67 |
| Hbond Acceptor(Computed by SwissADME) | 0 |
| Hbond Donor(Computed by SwissADME) | 1 |
| 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) | 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) | -5.07 |
| 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 |