| IPAD-DB ID | C01326 |
| Name | 2-Amino-4, 7-dimethyl-benzothiazol-6-ol |
| Category | Natural compounds |
| 2D Structure |
|
| 3D Structure | |
| Molecular Formula | C 9 H 1 1 C l N 2 O S |
| Molecular Weight | 230.72 g/mol |
| IUPAC Name | 2-amino-4, 7-dimethyl-1, 3-benzothiazol-6-ol;hydrochloride |
| InChI | InChI=1S/C9H10N2OS.ClH/c1-4-3-6(12)5(2)8-7(4)11-9(10)13-8;/h3, 12H, 1-2H3, (H2, 10, 11);1H |
| InChIKey | AIOZIUZKTGVUHB-UHFFFAOYSA-N |
| Canonical SMILES | CC1=CC(=C(C2=C1N=C(S2)N)C)O.Cl |
| PubChem CID | 16078999 |
| DrugBank Accession Number | - |
| CAS Registry Number | 26278-82-0 |
| Ki | - |
| EC50 | - |
| IC50 | - |
| Inhibition | - |
| Toxicity | - |
| ROS(reactive oxygen species) | - |
| Metal Chelating | - |
| BBB(blood-brain barrier) | - |
| Target Protein | - |
| Effects | - |
| Research Models | - |
| Main Source | - |
| Ref. Link |
| Molecular Weight(Computed by SwissADME) | 230.71 |
| Hac(Computed by SwissADME) | 14 |
| Volume(Computed by ADMETlab 2.0) | 185.854 |
| Density(Computed by ADMETlab 2.0) | 1.044 |
| nRing(Computed by ADMETlab 2.0) | 2 |
| MaxRing(Computed by ADMETlab 2.0) | 9 |
| nHet(Computed by ADMETlab 2.0) | 4 |
| fChar(Computed by ADMETlab 2.0) | 0 |
| nRig(Computed by ADMETlab 2.0) | 11 |
| Flexibility(Computed by ADMETlab 2.0) | 0 |
| Stero Centers(Computed by ADMETlab 2.0) | 0 |
| LogS(Computed by ADMETlab 2.0) | -2.522 |
| LogD(Computed by ADMETlab 2.0) | 1.591 |
| logP(Computed by ADMETlab 2.0) | 1.975 |
| TPSA(Computed by SwissADME) | 87.38 |
| Hbond Acceptor(Computed by SwissADME) | 2 |
| Hbond Donor(Computed by SwissADME) | 2 |
| Rotatable Bonds(Computed by SwissADME) |
| GI Absorption(Computed by SwissADME) | High |
| BBB(blood-brain barrier) Permeant(Computed by SwissADME) | No |
| P-gp Substrate(Computed by SwissADME) | Yes |
| 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) | -5.43 |
| 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 |