| IPAD-DB ID | C01146 |
| Name | LMTX |
| Category | Natural compounds |
| 2D Structure |
|
| 3D Structure | |
| Molecular Formula | C 1 8 H 2 7 N 3 O 6 S 3 |
| Molecular Weight | 477.6 g/mol |
| IUPAC Name | methanesulfonic acid;3-N, 3-N, 7-N, 7-N-tetramethyl-10H-phenothiazine-3, 7-diamine |
| InChI | InChI=1S/C16H19N3S.2CH4O3S/c1-18(2)11-5-7-13-15(9-11)20-16-10-12(19(3)4)6-8-14(16)17-13;2*1-5(2, 3)4/h5-10, 17H, 1-4H3;2*1H3, (H, 2, 3, 4) |
| InChIKey | SPCMQFLNOVTUBM-UHFFFAOYSA-N |
| Canonical SMILES | CN(C)C1=CC2=C(C=C1)NC3=C(S2)C=C(C=C3)N(C)C.CS(=O)(=O)O.CS(=O)(=O)O |
| PubChem CID | 60150609 |
| DrugBank Accession Number | - |
| CAS Registry Number | 1236208-20-0 |
| Ki | - |
| EC50 | - |
| IC50 | - |
| Inhibition | - |
| Toxicity | - |
| ROS(reactive oxygen species) | - |
| Metal Chelating | - |
| BBB(blood-brain barrier) | - |
| Target Protein | Tau protein |
| Effects | - |
| Research Models | - |
| Main Source | - |
| Ref. Link |
| Molecular Weight(Computed by SwissADME) | 477.62 |
| Hac(Computed by SwissADME) | 30 |
| Volume(Computed by ADMETlab 2.0) | 295.303 |
| Density(Computed by ADMETlab 2.0) | 0.966 |
| nRing(Computed by ADMETlab 2.0) | 3 |
| MaxRing(Computed by ADMETlab 2.0) | 14 |
| nHet(Computed by ADMETlab 2.0) | 4 |
| fChar(Computed by ADMETlab 2.0) | 0 |
| nRig(Computed by ADMETlab 2.0) | 16 |
| Flexibility(Computed by ADMETlab 2.0) | 0.125 |
| Stero Centers(Computed by ADMETlab 2.0) | 0 |
| LogS(Computed by ADMETlab 2.0) | -5.511 |
| LogD(Computed by ADMETlab 2.0) | 3.503 |
| logP(Computed by ADMETlab 2.0) | 4.844 |
| TPSA(Computed by SwissADME) | 169.31 |
| Hbond Acceptor(Computed by SwissADME) | 6 |
| Hbond Donor(Computed by SwissADME) | 3 |
| Rotatable Bonds(Computed by SwissADME) | 2 |
| 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) | -7.74 |
| Lipinski(Computed by SwissADME) | 0 |
| Ghose(Computed by SwissADME) | 0 |
| Veber(Computed by SwissADME) | 1 |
| Egan(Computed by SwissADME) | 1 |
| Muegge(Computed by SwissADME) | 1 |
| Bioavailability Score(Computed by SwissADME) | 0.55 |