Chemoinformaics analysis of Violaxanthin
Molecular Weight | 600.884 | nRot | 10 |
Heavy Atom Molecular Weight | 544.436 | nRig | 25 |
Exact Molecular Weight | 600.418 | nRing | 4 |
Solubility: LogS | -6.54 | nHRing | 2 |
Solubility: LogP | 7.973 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 100 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 44 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 56 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 40 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 4 | No. of Arom Bond | 0 |
nHA | 4 | APOL | 107.348 |
nHD | 2 | BPOL | 59.6516 |
QED | 0.194 |
Synth | 5.425 |
Natural Product Likeliness | 1.534 |
NR-PPAR-gamma | 0.026 |
Lipinski | Rejected |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 1 |
Pgp-sub | 0.932 |
HIA | 0.679 |
CACO-2 | -5.144 |
MDCK | 0.0000193 |
BBB | 0.174 |
PPB | 0.974292 |
VDSS | 2.8 |
FU | 0.0294053 |
CYP1A2-inh | 0.007 |
CYP1A2-sub | 0.646 |
CYP2c19-inh | 0.208 |
CYP2c19-sub | 0.947 |
CYP2c9-inh | 0.537 |
CYP2c9-sub | 0.053 |
CYP2d6-inh | 0.073 |
CYP2d6-sub | 0.924 |
CYP3a4-inh | 0.772 |
CYP3a4-sub | 0.96 |
CL | 5.061 |
T12 | 0.248 |
hERG | 0.757 |
Ames | 0.225 |
ROA | 0.366 |
SkinSen | 0.981 |
Carcinogencity | 0.906 |
EI | 0.038 |
Respiratory | 0.699 |
NR-Aromatase | 0.94 |
Antiviral | Yes |
Prediction | 0.788498 |