| IPAD-DB ID | D00900 |
| Name | 4-amino-2-((diethylamino)methyl)phenol |
| Category | Drugs |
| 2D Structure |
|
| 3D Structure | |
| Molecular Formula | C 1 1 H 1 8 N 2 O |
| Molecular Weight | 194.27 |
| IUPAC Name | 4-amino-2-(diethylaminomethyl)phenol |
| InChI | InChI=1S/C11H18N2O/c1-3-13(4-2)8-9-7-10(12)5-6-11(9)14/h5-7,14H,3-4,8,12H2,1-2H3 |
| InChIKey | KRQUHMFZMVSALZ-UHFFFAOYSA-N |
| Canonical SMILES | CCN(CC)CC1=C(C=CC(=C1)N)O |
| PubChem CID | 408991 |
| 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) | 194.27 |
| Hac(Computed by SwissADME) | 14 |
| Volume(Computed by ADMETlab 2.0) | 213.13 |
| Density(Computed by ADMETlab 2.0) | 0.911 |
| 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) | 0.667 |
| Stero Centers(Computed by ADMETlab 2.0) | 0 |
| LogS(Computed by ADMETlab 2.0) | -0.573 |
| LogD(Computed by ADMETlab 2.0) | 0.994 |
| logP(Computed by ADMETlab 2.0) | 1.067 |
| TPSA(Computed by SwissADME) | 49.49 |
| Hbond Acceptor(Computed by SwissADME) | 2 |
| Hbond Donor(Computed by SwissADME) | 2 |
| Rotatable Bonds(Computed by SwissADME) | 4 |
| 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) | 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) | -6.46 |
| Lipinski(Computed by SwissADME) | 0 |
| Ghose(Computed by SwissADME) | 0 |
| Veber(Computed by SwissADME) | 0 |
| Egan(Computed by SwissADME) | 0 |
| Muegge(Computed by SwissADME) | 1 |
| Bioavailability Score(Computed by SwissADME) | 0.55 |