| IPAD-DB ID | D00055 |
| Name | Riluzole |
| Category | Drugs |
| 2D Structure |
|
| 3D Structure | |
| Molecular Formula | C 8 H 5 F 3 N 2 O S |
| Molecular Weight | 234.20 g/mol |
| IUPAC Name | 6-(trifluoromethoxy)-1,3-benzothiazol-2-amine |
| InChI | InChI=1S/C8H5F3N2OS/c9-8(10,11)14-4-1-2-5-6(3-4)15-7(12)13-5/h1-3H,(H2,12,13) |
| InChIKey | FTALBRSUTCGOEG-UHFFFAOYSA-N |
| Canonical SMILES | C1=CC2=C(C=C1OC(F)(F)F)SC(=N2)N |
| PubChem CID | 5070 |
| DrugBank Accession Number | DB00740 |
| CAS Registry Number | 1744-22-5 |
| Molecular Weight(Computed by SwissADME) | 234.2 |
| Hac(Computed by SwissADME) | 15 |
| Volume(Computed by ADMETlab 2.0) | 186.761 |
| Density(Computed by ADMETlab 2.0) | 1.253 |
| nRing(Computed by ADMETlab 2.0) | 2 |
| MaxRing(Computed by ADMETlab 2.0) | 9 |
| nHet(Computed by ADMETlab 2.0) | 7 |
| fChar(Computed by ADMETlab 2.0) | 0 |
| nRig(Computed by ADMETlab 2.0) | 11 |
| Flexibility(Computed by ADMETlab 2.0) | 0.182 |
| Stero Centers(Computed by ADMETlab 2.0) | 0 |
| LogS(Computed by ADMETlab 2.0) | -4.195 |
| LogD(Computed by ADMETlab 2.0) | 3.221 |
| logP(Computed by ADMETlab 2.0) | 2.979 |
| TPSA(Computed by SwissADME) | 76.38 |
| Hbond Acceptor(Computed by SwissADME) | 5 |
| Hbond Donor(Computed by SwissADME) | 1 |
| Rotatable Bonds(Computed by SwissADME) | 2 |
| 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) | -5.17 |
| 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 |