| IPAD-DB ID | D00746 |
| Name | 3,5-diethoxycarbonyl-1,4-dihydrocollidine |
| Category | Drugs |
| 2D Structure |
|
| 3D Structure | |
| Molecular Formula | C 1 4 H 2 1 N O 4 |
| Molecular Weight | 267.32 |
| IUPAC Name | diethyl 2,4,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylate |
| InChI | InChI=1S/C14H21NO4/c1-6-18-13(16)11-8(3)12(14(17)19-7-2)10(5)15-9(11)4/h8,15H,6-7H2,1-5H3 |
| InChIKey | CDVAIHNNWWJFJW-UHFFFAOYSA-N |
| Canonical SMILES | CCOC(=O)C1=C(NC(=C(C1C)C(=O)OCC)C)C |
| PubChem CID | 12446 |
| DrugBank Accession Number | - |
| CAS Registry Number | - |
| Ki | - |
| EC50 | - |
| IC50 | - |
| Inhibition | - |
| Toxicity | - |
| ROS(reactive oxygen species) | - |
| Metal Chelating | - |
| BBB(blood-brain barrier) | - |
| Target Protein | Tau protein |
| Effects | - |
| Research Models | - |
| Ref. Link |
| Molecular Weight(Computed by SwissADME) | 267.32 |
| Hac(Computed by SwissADME) | 19 |
| Volume(Computed by ADMETlab 2.0) | 277.756 |
| Density(Computed by ADMETlab 2.0) | 0.962 |
| nRing(Computed by ADMETlab 2.0) | 1 |
| MaxRing(Computed by ADMETlab 2.0) | 6 |
| nHet(Computed by ADMETlab 2.0) | 5 |
| fChar(Computed by ADMETlab 2.0) | 0 |
| nRig(Computed by ADMETlab 2.0) | 8 |
| Flexibility(Computed by ADMETlab 2.0) | 0.75 |
| Stero Centers(Computed by ADMETlab 2.0) | 2 |
| LogS(Computed by ADMETlab 2.0) | -2.325 |
| LogD(Computed by ADMETlab 2.0) | 2.304 |
| logP(Computed by ADMETlab 2.0) | 2.315 |
| TPSA(Computed by SwissADME) | 64.63 |
| Hbond Acceptor(Computed by SwissADME) | 4 |
| Hbond Donor(Computed by SwissADME) | 1 |
| Rotatable Bonds(Computed by SwissADME) | 6 |
| 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) | No |
| CYP2D6 Inhibitor(Computed by SwissADME) | No |
| CYP3A4 Inhibitor(Computed by SwissADME) | No |
| log Kp(Skin Permeation)(Computed by SwissADME) | -6.4 |
| 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 |