| IPAD-DB ID | D00204 |
| Name | 1,3-dipropyl-8-cyclopentylxanthine |
| Category | Drugs |
| 2D Structure |
|
| 3D Structure | |
| Molecular Formula | C 1 6 H 2 4 N 4 O 2 |
| Molecular Weight | 304.39 |
| IUPAC Name | 8-cyclopentyl-1,3-dipropyl-7H-purine-2,6-dione |
| InChI | InChI=1S/C16H24N4O2/c1-3-9-19-14-12(15(21)20(10-4-2)16(19)22)17-13(18-14)11-7-5-6-8-11/h11H,3-10H2,1-2H3,(H,17,18) |
| InChIKey | FFBDFADSZUINTG-UHFFFAOYSA-N |
| Canonical SMILES | CCCN1C2=C(C(=O)N(C1=O)CCC)NC(=N2)C3CCCC3 |
| PubChem CID | 1329 |
| 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) | 304.39 |
| Hac(Computed by SwissADME) | 22 |
| Volume(Computed by ADMETlab 2.0) | 310.645 |
| Density(Computed by ADMETlab 2.0) | 0.979 |
| nRing(Computed by ADMETlab 2.0) | 3 |
| 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) | 17 |
| Flexibility(Computed by ADMETlab 2.0) | 0.294 |
| Stero Centers(Computed by ADMETlab 2.0) | 0 |
| LogS(Computed by ADMETlab 2.0) | -5.333 |
| LogD(Computed by ADMETlab 2.0) | 3.945 |
| logP(Computed by ADMETlab 2.0) | 4.081 |
| TPSA(Computed by SwissADME) | 72.68 |
| Hbond Acceptor(Computed by SwissADME) | 3 |
| Hbond Donor(Computed by SwissADME) | 1 |
| Rotatable Bonds(Computed by SwissADME) | 5 |
| GI Absorption(Computed by SwissADME) | High |
| BBB(blood-brain barrier) Permeant(Computed by SwissADME) | Yes |
| P-gp Substrate(Computed by SwissADME) | No |
| CYP1A2 Inhibitor(Computed by SwissADME) | Yes |
| CYP2C19 Inhibitor(Computed by SwissADME) | Yes |
| CYP2C9 Inhibitor(Computed by SwissADME) | Yes |
| CYP2D6 Inhibitor(Computed by SwissADME) | No |
| CYP3A4 Inhibitor(Computed by SwissADME) | No |
| log Kp(Skin Permeation)(Computed by SwissADME) | -5.33 |
| 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 |