| IPAD-DB ID | D01424 |
| Name | Tacrine |
| Category | Drugs |
| 2D Structure |
|
| 3D Structure | |
| Molecular Formula | C 1 3 H 1 4 N 2 |
| Molecular Weight | 198.26 g/mol |
| IUPAC Name | 1,2,3,4-tetrahydroacridin-9-amine |
| InChI | InChI=1S/C13H14N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1,3,5,7H,2,4,6,8H2,(H2,14,15) |
| InChIKey | YLJREFDVOIBQDA-UHFFFAOYSA-N |
| Canonical SMILES | C1CCC2=NC3=CC=CC=C3C(=C2C1)N |
| PubChem CID | 1935 |
| DrugBank Accession Number | DB00382 |
| CAS Registry Number | 321-64-2 |
| Molecular Weight(Computed by SwissADME) | 198.26 |
| Hac(Computed by SwissADME) | 15 |
| Volume(Computed by ADMETlab 2.0) | 216.546 |
| Density(Computed by ADMETlab 2.0) | 0.915 |
| nRing(Computed by ADMETlab 2.0) | 3 |
| MaxRing(Computed by ADMETlab 2.0) | 14 |
| nHet(Computed by ADMETlab 2.0) | 2 |
| fChar(Computed by ADMETlab 2.0) | 0 |
| nRig(Computed by ADMETlab 2.0) | 17 |
| Flexibility(Computed by ADMETlab 2.0) | 0 |
| Stero Centers(Computed by ADMETlab 2.0) | 0 |
| LogS(Computed by ADMETlab 2.0) | -2.967 |
| LogD(Computed by ADMETlab 2.0) | 2.534 |
| logP(Computed by ADMETlab 2.0) | 2.813 |
| TPSA(Computed by SwissADME) | 38.91 |
| Hbond Acceptor(Computed by SwissADME) | 1 |
| Hbond Donor(Computed by SwissADME) | 1 |
| Rotatable Bonds(Computed by SwissADME) | 0 |
| GI Absorption(Computed by SwissADME) | High |
| BBB(blood-brain barrier) Permeant(Computed by SwissADME) | Yes |
| P-gp Substrate(Computed by SwissADME) | Yes |
| CYP1A2 Inhibitor(Computed by SwissADME) | Yes |
| CYP2C19 Inhibitor(Computed by SwissADME) | No |
| CYP2C9 Inhibitor(Computed by SwissADME) | No |
| CYP2D6 Inhibitor(Computed by SwissADME) | No |
| CYP3A4 Inhibitor(Computed by SwissADME) | Yes |
| log Kp(Skin Permeation)(Computed by SwissADME) | -5.59 |
| 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 |