| IPAD-DB ID | C00586 |
| Name | Caffeine |
| Category | Natural compounds |
| 2D Structure |
|
| 3D Structure | |
| Molecular Formula | C 8 H 1 0 N 4 O 2 |
| Molecular Weight | 194.19g/mol |
| IUPAC Name | 1, 3, 7-trimethylpurine-2, 6-dione |
| InChI | InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H, 1-3H3 |
| InChIKey | RYYVLZVUVIJVGH-UHFFFAOYSA-N |
| Canonical SMILES | CN1C=NC2=C1C(=O)N(C(=O)N2C)C |
| PubChem CID | 2519 |
| DrugBank Accession Number | - |
| CAS Registry Number | 58-08-2, 95789-13-2 |
| Molecular Weight(Computed by SwissADME) | 194.19 |
| Hac(Computed by SwissADME) | 14 |
| Volume(Computed by ADMETlab 2.0) | 180.833 |
| Density(Computed by ADMETlab 2.0) | 1.073 |
| 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) | -0.883 |
| LogD(Computed by ADMETlab 2.0) | 0.1 |
| logP(Computed by ADMETlab 2.0) | 0.048 |
| TPSA(Computed by SwissADME) | 61.82 |
| Hbond Acceptor(Computed by SwissADME) | 3 |
| 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) | 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) | -7.53 |
| Lipinski(Computed by SwissADME) | 0 |
| Ghose(Computed by SwissADME) | 1 |
| Veber(Computed by SwissADME) | 0 |
| Egan(Computed by SwissADME) | 0 |
| Muegge(Computed by SwissADME) | 1 |
| Bioavailability Score(Computed by SwissADME) | 0.55 |