Chemoinformaics analysis of Cucurbitaxanthin
Molecular Weight | 584.885 | nRot | 10 |
Heavy Atom Molecular Weight | 528.437 | nRig | 23 |
Exact Molecular Weight | 584.423 | nRing | 3 |
Solubility: LogS | -6.581 | nHRing | 2 |
Solubility: LogP | 8.519 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 99 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 43 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 56 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 40 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 3 | No. of Arom Bond | 0 |
nHA | 3 | APOL | 106.546 |
nHD | 2 | BPOL | 57.9156 |
QED | 0.251 |
Synth | 5.931 |
Natural Product Likeliness | 2.133 |
NR-PPAR-gamma | 0.023 |
Lipinski | Rejected |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 1 |
Pgp-sub | 0.69 |
HIA | 0.028 |
CACO-2 | -5.317 |
MDCK | 0.0000176 |
BBB | 0.012 |
PPB | 0.986621 |
VDSS | 3.969 |
FU | 0.0316428 |
CYP1A2-inh | 0.015 |
CYP1A2-sub | 0.366 |
CYP2c19-inh | 0.104 |
CYP2c19-sub | 0.968 |
CYP2c9-inh | 0.075 |
CYP2c9-sub | 0.218 |
CYP2d6-inh | 0.597 |
CYP2d6-sub | 0.958 |
CYP3a4-inh | 0.111 |
CYP3a4-sub | 0.939 |
CL | 2.09 |
T12 | 0.209 |
hERG | 0.867 |
Ames | 0.341 |
ROA | 0.185 |
SkinSen | 0.985 |
Carcinogencity | 0.326 |
EI | 0.01 |
Respiratory | 0.644 |
NR-Aromatase | 0.943 |
Antiviral | Yes |
Prediction | 0.656748 |