Chemoinformaics analysis of XANTHOPHYLL
Molecular Weight | 568.886 | nRot | 10 |
Heavy Atom Molecular Weight | 512.438 | nRig | 21 |
Exact Molecular Weight | 568.428 | nRing | 2 |
Solubility: LogS | -6.746 | nHRing | 0 |
Solubility: LogP | 9.133 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 98 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 42 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 56 | 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 | 2 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 105.744 |
nHD | 2 | BPOL | 56.1796 |
QED | 0.203 |
Synth | 4.96 |
Natural Product Likeliness | 2.115 |
NR-PPAR-gamma | 0.016 |
Lipinski | Rejected |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.999 |
Pgp-sub | 0.892 |
HIA | 0.389 |
CACO-2 | -5.567 |
MDCK | 0.0000212 |
BBB | 0.008 |
PPB | 0.995958 |
VDSS | 4.559 |
FU | 0.0243089 |
CYP1A2-inh | 0.026 |
CYP1A2-sub | 0.531 |
CYP2c19-inh | 0.06 |
CYP2c19-sub | 0.976 |
CYP2c9-inh | 0.024 |
CYP2c9-sub | 0.576 |
CYP2d6-inh | 0.377 |
CYP2d6-sub | 0.969 |
CYP3a4-inh | 0.031 |
CYP3a4-sub | 0.921 |
CL | 1.066 |
T12 | 0.134 |
hERG | 0.627 |
Ames | 0.359 |
ROA | 0.193 |
SkinSen | 0.971 |
Carcinogencity | 0.044 |
EI | 0.01 |
Respiratory | 0.357 |
NR-Aromatase | 0.897 |
Antiviral | Yes |
Prediction | 0.594776 |