Chemoinformaics analysis of Astaxanthin
Molecular Weight | 596.852 | nRot | 10 |
Heavy Atom Molecular Weight | 544.436 | nRig | 25 |
Exact Molecular Weight | 596.387 | nRing | 2 |
Solubility: LogS | -7.226 | nHRing | 0 |
Solubility: LogP | 8.045 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 96 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 44 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 52 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 40 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 4 | No. of Arom Bond | 0 |
nHA | 4 | APOL | 104.681 |
nHD | 2 | BPOL | 53.9028 |
QED | 0.186 |
Synth | 5.147 |
Natural Product Likeliness | 1.029 |
NR-PPAR-gamma | 0.005 |
Lipinski | Rejected |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 1 |
Pgp-sub | 0.011 |
HIA | 0.019 |
CACO-2 | -5.196 |
MDCK | 0.0000156 |
BBB | 0.001 |
PPB | 1.00999 |
VDSS | 1.458 |
FU | 0.025578 |
CYP1A2-inh | 0.015 |
CYP1A2-sub | 0.156 |
CYP2c19-inh | 0.222 |
CYP2c19-sub | 0.95 |
CYP2c9-inh | 0.111 |
CYP2c9-sub | 0.3 |
CYP2d6-inh | 0.192 |
CYP2d6-sub | 0.927 |
CYP3a4-inh | 0.396 |
CYP3a4-sub | 0.913 |
CL | 0.719 |
T12 | 0.067 |
hERG | 0.235 |
Ames | 0.369 |
ROA | 0.111 |
SkinSen | 0.978 |
Carcinogencity | 0.069 |
EI | 0.025 |
Respiratory | 0.466 |
NR-Aromatase | 0.394 |
Antiviral | Yes |
Prediction | 0.830102 |