| IPAD-DB ID | C01143 |
| Name | Orange G |
| Category | Natural compounds |
| 2D Structure |
|
| 3D Structure | |
| Molecular Formula | C 1 6 H 1 0 N 2 N a 2 O 7 S 2 |
| Molecular Weight | 452.4g/mol |
| IUPAC Name | disodium, 7-hydroxy-8-phenyldiazenylnaphthalene-1, 3-disulfonate |
| InChI | InChI=1S/C16H12N2O7S2.2Na/c19-13-7-6-10-8-12(26(20, 21)22)9-14(27(23, 24)25)15(10)16(13)18-17-11-4-2-1-3-5-11, , /h1-9, 19H, (H, 20, 21, 22)(H, 23, 24, 25), , /q, 2*+1/p-2 |
| InChIKey | HSXUHWZMNJHFRV-UHFFFAOYSA-L |
| Canonical SMILES | C1=CC=C(C=C1)N=NC2=C(C=CC3=CC(=CC(=C32)S(=O)(=O)[O-])S(=O)(=O)[O-])O.[Na+].[Na+] |
| PubChem CID | 16015 |
| DrugBank Accession Number | - |
| CAS Registry Number | 1936-15-8, 8042-47-5 |
| 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) | 452.37 |
| Hac(Computed by SwissADME) | 29 |
| Volume(Computed by ADMETlab 2.0) | 353.801 |
| Density(Computed by ADMETlab 2.0) | 1.148 |
| nRing(Computed by ADMETlab 2.0) | 3 |
| MaxRing(Computed by ADMETlab 2.0) | 10 |
| nHet(Computed by ADMETlab 2.0) | 11 |
| fChar(Computed by ADMETlab 2.0) | -2 |
| nRig(Computed by ADMETlab 2.0) | 22 |
| Flexibility(Computed by ADMETlab 2.0) | 0.182 |
| Stero Centers(Computed by ADMETlab 2.0) | 0 |
| LogS(Computed by ADMETlab 2.0) | -1.962 |
| LogD(Computed by ADMETlab 2.0) | -0.22 |
| logP(Computed by ADMETlab 2.0) | -3.22 |
| TPSA(Computed by SwissADME) | 176.11 Ų |
| Hbond Acceptor(Computed by SwissADME) | 9 |
| Hbond Donor(Computed by SwissADME) | 1 |
| Rotatable Bonds(Computed by SwissADME) | 4 |
| 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) | -7.58 cm/s |
| Lipinski(Computed by SwissADME) | Yes, 0 violation |
| Ghose(Computed by SwissADME) | Yes |
| Veber(Computed by SwissADME) | No, 1 violation: TPSA>140 |
| Egan(Computed by SwissADME) | No, 1 violation: TPSA>131.6 |
| Muegge(Computed by SwissADME) | No, 1 violation: TPSA>150 |
| Bioavailability Score(Computed by SwissADME) | 0.55 |