| IPAD-DB ID | S00839 |
| Name | Basic blue 41 |
| Category | Synthetic compounds |
| 2D Structure |
|
| 3D Structure | |
| Molecular Formula | C 2 0 H 2 6 N 4 O 6 S 2 |
| Molecular Weight | 482.6 g/mol |
| IUPAC Name | 2-[N-ethyl-4-[(6-methoxy-3-methyl-1, 3-benzothiazol-3-ium-2-yl)diazenyl]anilino]ethanol;methyl sulfate |
| InChI | InChI=1S/C19H23N4O2S.CH4O4S/c1-4-23(11-12-24)15-7-5-14(6-8-15)20-21-19-22(2)17-10-9-16(25-3)13-18(17)26-19;1-5-6(2, 3)4/h5-10, 13, 24H, 4, 11-12H2, 1-3H3;1H3, (H, 2, 3, 4)/q+1;/p-1 |
| InChIKey | MHOFGBJTSNWTDT-UHFFFAOYSA-M |
| Canonical SMILES | CCN(CCO)C1=CC=C(C=C1)N=NC2=[N+](C3=C(S2)C=C(C=C3)OC)C.COS(=O)(=O)[O-] |
| PubChem CID | 83008 |
| DrugBank Accession Number | - |
| CAS Registry Number | 12270-13-2 |
| Molecular Weight(Computed by SwissADME) | 482.57 |
| Hac(Computed by SwissADME) | 32 |
| Volume(Computed by ADMETlab 2.0) | 371.814 |
| Density(Computed by ADMETlab 2.0) | 0.998 |
| nRing(Computed by ADMETlab 2.0) | 3 |
| MaxRing(Computed by ADMETlab 2.0) | 9 |
| nHet(Computed by ADMETlab 2.0) | 7 |
| fChar(Computed by ADMETlab 2.0) | 1 |
| nRig(Computed by ADMETlab 2.0) | 17 |
| Flexibility(Computed by ADMETlab 2.0) | 0.412 |
| Stero Centers(Computed by ADMETlab 2.0) | 0 |
| LogS(Computed by ADMETlab 2.0) | -6.464 |
| LogD(Computed by ADMETlab 2.0) | 3.442 |
| logP(Computed by ADMETlab 2.0) | 4.661 |
| TPSA(Computed by SwissADME) | 164.35 |
| Hbond Acceptor(Computed by SwissADME) | 8 |
| Hbond Donor(Computed by SwissADME) | 1 |
| Rotatable Bonds(Computed by SwissADME) | 8 |
| GI Absorption(Computed by SwissADME) | Low |
| 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) | -6.72 |
| Lipinski(Computed by SwissADME) | 0 |
| Ghose(Computed by SwissADME) | 1 |
| Veber(Computed by SwissADME) | 1 |
| Egan(Computed by SwissADME) | 1 |
| Muegge(Computed by SwissADME) | 1 |
| Bioavailability Score(Computed by SwissADME) | 0.55 |