| IPAD-DB ID | C00814 |
| Name | Chrysamine G |
| Category | Natural compounds |
| 2D Structure |
|
| 3D Structure | |
| Molecular Formula | C 2 6 H 1 8 N 4 O 6 |
| Molecular Weight | 482.4 g/mol |
| IUPAC Name | 5-[[4-[4-[(3-carboxy-4-hydroxyphenyl)diazenyl]phenyl]phenyl]diazenyl]-2-hydroxybenzoic acid |
| InChI | InChI=1S/C26H18N4O6/c31-23-11-9-19(13-21(23)25(33)34)29-27-17-5-1-15(2-6-17)16-3-7-18(8-4-16)28-30-20-10-12-24(32)22(14-20)26(35)36/h1-14, 31-32H, (H, 33, 34)(H, 35, 36) |
| InChIKey | XFFSCOOTVXBLCK-UHFFFAOYSA-N |
| Canonical SMILES | C1=CC(=CC=C1C2=CC=C(C=C2)N=NC3=CC(=C(C=C3)O)C(=O)O)N=NC4=CC(=C(C=C4)O)C(=O)O |
| PubChem CID | 160843 |
| DrugBank Accession Number | - |
| CAS Registry Number | - |
| Ki | - |
| EC50 | - |
| IC50 | - |
| Inhibition | - |
| Toxicity | - |
| ROS(reactive oxygen species) | - |
| Metal Chelating | - |
| BBB(blood-brain barrier) | - |
| Target Protein | Aβ17-37 |
| Effects | - |
| Research Models | - |
| Main Source | - |
| Ref. Link |
| Molecular Weight(Computed by SwissADME) | 482.44 |
| Hac(Computed by SwissADME) | 36 |
| Volume(Computed by ADMETlab 2.0) | 478.571 |
| Density(Computed by ADMETlab 2.0) | 1.007 |
| nRing(Computed by ADMETlab 2.0) | 4 |
| MaxRing(Computed by ADMETlab 2.0) | 6 |
| nHet(Computed by ADMETlab 2.0) | 10 |
| fChar(Computed by ADMETlab 2.0) | 0 |
| nRig(Computed by ADMETlab 2.0) | 28 |
| Flexibility(Computed by ADMETlab 2.0) | 0.25 |
| Stero Centers(Computed by ADMETlab 2.0) | 0 |
| LogS(Computed by ADMETlab 2.0) | -2.631 |
| LogD(Computed by ADMETlab 2.0) | 3.172 |
| logP(Computed by ADMETlab 2.0) | 6.99 |
| TPSA(Computed by SwissADME) | 164.50 Ų |
| Hbond Acceptor(Computed by SwissADME) | 10 |
| Hbond Donor(Computed by SwissADME) | 4 |
| Rotatable Bonds(Computed by SwissADME) | 7 |
| GI Absorption(Computed by SwissADME) | Low |
| BBB(blood-brain barrier) Permeant(Computed by SwissADME) | No |
| P-gp Substrate(Computed by SwissADME) | No |
| 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) | -4.59 cm/s |
| Lipinski(Computed by SwissADME) | Yes, 0 violation |
| Ghose(Computed by SwissADME) | No, 3 violations: MW>480, WLOGP>5.6, MR>130 |
| Veber(Computed by SwissADME) | No, 1 violation: TPSA>140 |
| Egan(Computed by SwissADME) | No, 2 violations: WLOGP>5.88, TPSA>131.6 |
| Muegge(Computed by SwissADME) | No, 2 violations: XLOGP3>5, TPSA>150 |
| Bioavailability Score(Computed by SwissADME) | 0.11 |