| IPAD-DB ID | D01420 |
| Name | Dopamine |
| Category | Drugs |
| 2D Structure |
|
| 3D Structure | |
| Molecular Formula | C 8 H 1 1 N O 2 |
| Molecular Weight | 153.18 g/mol |
| IUPAC Name | 4-(2-aminoethyl)benzene-1,2-diol |
| InChI | InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2 |
| InChIKey | VYFYYTLLBUKUHU-UHFFFAOYSA-N |
| Canonical SMILES | C1=CC(=C(C=C1CCN)O)O |
| PubChem CID | 681 |
| DrugBank Accession Number | DB00988 |
| CAS Registry Number | 51-61-6 |
| Ki | |
| EC50 | |
| IC50 | 0.01 μM (fAβ1-40), 0.04 μM (fAβ1-42), |
| Inhibition | |
| Toxicity | |
| ROS(reactive oxygen species) | - |
| Metal Chelating | - |
| BBB(blood-brain barrier) | - |
| Target Protein | Aβ |
| Effects | |
| Research Models | |
| Ref. Link |
| Molecular Weight(Computed by SwissADME) | 153.18 |
| Hac(Computed by SwissADME) | 11 |
| Volume(Computed by ADMETlab 2.0) | 159.036 |
| Density(Computed by ADMETlab 2.0) | 0.963 |
| nRing(Computed by ADMETlab 2.0) | 1 |
| MaxRing(Computed by ADMETlab 2.0) | 6 |
| nHet(Computed by ADMETlab 2.0) | 3 |
| fChar(Computed by ADMETlab 2.0) | 0 |
| nRig(Computed by ADMETlab 2.0) | 6 |
| Flexibility(Computed by ADMETlab 2.0) | 0.333 |
| Stero Centers(Computed by ADMETlab 2.0) | 0 |
| LogS(Computed by ADMETlab 2.0) | -0.879 |
| LogD(Computed by ADMETlab 2.0) | -0.108 |
| logP(Computed by ADMETlab 2.0) | -0.455 |
| TPSA(Computed by SwissADME) | 66.48 |
| Hbond Acceptor(Computed by SwissADME) | 3 |
| Hbond Donor(Computed by SwissADME) | 3 |
| 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) | -7.93 |
| 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 |