| IPAD-DB ID | D00290 |
| Name | 1-methyl-3-isobutylxanthine |
| Category | Drugs |
| 2D Structure |
|
| 3D Structure | |
| Molecular Formula | C 1 0 H 1 4 N 4 O 2 |
| Molecular Weight | 222.24 |
| IUPAC Name | 1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione |
| InChI | InChI=1S/C10H14N4O2/c1-6(2)4-14-8-7(11-5-12-8)9(15)13(3)10(14)16/h5-6H,4H2,1-3H3,(H,11,12) |
| InChIKey | APIXJSLKIYYUKG-UHFFFAOYSA-N |
| Canonical SMILES | CC(C)CN1C2=C(C(=O)N(C1=O)C)NC=N2 |
| PubChem CID | 3758 |
| 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) | 222.24 |
| Hac(Computed by SwissADME) | 16 |
| Volume(Computed by ADMETlab 2.0) | 215.425 |
| Density(Computed by ADMETlab 2.0) | 1.031 |
| nRing(Computed by ADMETlab 2.0) | 2 |
| MaxRing(Computed by ADMETlab 2.0) | 2 |
| nHet(Computed by ADMETlab 2.0) | 6 |
| fChar(Computed by ADMETlab 2.0) | 0 |
| nRig(Computed by ADMETlab 2.0) | 12 |
| Flexibility(Computed by ADMETlab 2.0) | 0.167 |
| Stero Centers(Computed by ADMETlab 2.0) | 0 |
| LogS(Computed by ADMETlab 2.0) | -2.387 |
| LogD(Computed by ADMETlab 2.0) | 1.605 |
| logP(Computed by ADMETlab 2.0) | 1.267 |
| TPSA(Computed by SwissADME) | 72.68 |
| Hbond Acceptor(Computed by SwissADME) | 3 |
| Hbond Donor(Computed by SwissADME) | 1 |
| Rotatable Bonds(Computed by SwissADME) | 2 |
| 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) | -6.62 |
| 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 |