| IPAD-DB ID | C01250 |
| Name | Xanthine |
| Category | Natural compounds |
| 2D Structure |
|
| 3D Structure | |
| Molecular Formula | C 5 H 4 N 4 O 2 |
| Molecular Weight | 152.11 g/mol |
| IUPAC Name | 3, 7-dihydropurine-2, 6-dione |
| InChI | InChI=1S/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H, (H3, 6, 7, 8, 9, 10, 11) |
| InChIKey | LRFVTYWOQMYALW-UHFFFAOYSA-N |
| Canonical SMILES | C1=NC2=C(N1)C(=O)NC(=O)N2 |
| PubChem CID | 1188 |
| DrugBank Accession Number | DB02134 |
| CAS Registry Number | 69-89-6 |
| Molecular Weight(Computed by SwissADME) | 152.11 |
| Hac(Computed by SwissADME) | 11 |
| Volume(Computed by ADMETlab 2.0) | 128.945 |
| Density(Computed by ADMETlab 2.0) | 1.179 |
| nRing(Computed by ADMETlab 2.0) | 2 |
| MaxRing(Computed by ADMETlab 2.0) | 9 |
| 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 |
| Stero Centers(Computed by ADMETlab 2.0) | 0 |
| LogS(Computed by ADMETlab 2.0) | -3.003 |
| LogD(Computed by ADMETlab 2.0) | -0.031 |
| logP(Computed by ADMETlab 2.0) | -0.908 |
| TPSA(Computed by SwissADME) | 94.4 |
| Hbond Acceptor(Computed by SwissADME) | 3 |
| Hbond Donor(Computed by SwissADME) | 3 |
| Rotatable Bonds(Computed by SwissADME) |
| 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) | -7.75 |
| Lipinski(Computed by SwissADME) | 0 |
| Ghose(Computed by SwissADME) | 4 |
| Veber(Computed by SwissADME) | 0 |
| Egan(Computed by SwissADME) | 0 |
| Muegge(Computed by SwissADME) | 1 |
| Bioavailability Score(Computed by SwissADME) | 0.55 |