Chemoinformaics analysis of Fibraurinoside
Molecular Weight | 534.514 | nRot | 4 |
Heavy Atom Molecular Weight | 504.274 | nRig | 34 |
Exact Molecular Weight | 534.174 | nRing | 8 |
Solubility: LogS | -3.781 | nHRing | 6 |
Solubility: LogP | 1.07 | No. of Aliphatic Rings | 7 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 68 | No. of Aliphatic Hetero Cycles | 5 |
No. of Heavy Atom | 38 | No. of Aromatic Carbocycles | 0 |
nHetero | 12 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 2 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 30 | No. of Saturated Hetero Cycles | 5 |
No. of Carbon atom | 26 | No. of Saturated Rings | 6 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 5 |
No. of Oxygen atom | 12 | No. of Arom Bond | 5 |
nHA | 12 | APOL | 73.0478 |
nHD | 4 | BPOL | 42.2482 |
QED | 0.288 |
Synth | 6.41 |
Natural Product Likeliness | 2.904 |
NR-PPAR-gamma | 0.035 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.541 |
Pgp-sub | 0.96 |
HIA | 0.9 |
CACO-2 | -5.991 |
MDCK | 0.0000729 |
BBB | 0.115 |
PPB | 0.824518 |
VDSS | 1.038 |
FU | 0.158968 |
CYP1A2-inh | 0.012 |
CYP1A2-sub | 0.702 |
CYP2c19-inh | 0.016 |
CYP2c19-sub | 0.435 |
CYP2c9-inh | 0.015 |
CYP2c9-sub | 0.017 |
CYP2d6-inh | 0.005 |
CYP2d6-sub | 0.097 |
CYP3a4-inh | 0.536 |
CYP3a4-sub | 0.239 |
CL | 3.538 |
T12 | 0.611 |
hERG | 0.117 |
Ames | 0.228 |
ROA | 0.604 |
SkinSen | 0.155 |
Carcinogencity | 0.868 |
EI | 0.024 |
Respiratory | 0.951 |
NR-Aromatase | 0.854 |
Antiviral | Yes |
Prediction | 0.834883 |