Chemoinformaics analysis of Fisetin tetramethyl ether
Molecular Weight | 342.347 | nRot | 5 |
Heavy Atom Molecular Weight | 324.203 | nRig | 18 |
Exact Molecular Weight | 342.11 | nRing | 3 |
Solubility: LogS | -4.875 | nHRing | 1 |
Solubility: LogP | 3.389 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 43 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 25 | No. of Aromatic Carbocycles | 2 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 18 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 19 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 16 |
No. of Oxygen atom | 6 | No. of Arom Bond | 17 |
nHA | 6 | APOL | 48.5443 |
nHD | 0 | BPOL | 27.6057 |
QED | 0.707 |
Synth | 2.038 |
Natural Product Likeliness | 0.432 |
NR-PPAR-gamma | 0.01 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.999 |
Pgp-sub | 0.001 |
HIA | 0.005 |
CACO-2 | -4.651 |
MDCK | 0.0000539 |
BBB | 0.126 |
PPB | 0.778132 |
VDSS | 0.854 |
FU | 0.163916 |
CYP1A2-inh | 0.699 |
CYP1A2-sub | 0.973 |
CYP2c19-inh | 0.806 |
CYP2c19-sub | 0.837 |
CYP2c9-inh | 0.711 |
CYP2c9-sub | 0.921 |
CYP2d6-inh | 0.14 |
CYP2d6-sub | 0.941 |
CYP3a4-inh | 0.84 |
CYP3a4-sub | 0.644 |
CL | 5.865 |
T12 | 0.483 |
hERG | 0.079 |
Ames | 0.501 |
ROA | 0.114 |
SkinSen | 0.101 |
Carcinogencity | 0.08 |
EI | 0.063 |
Respiratory | 0.106 |
NR-Aromatase | 0.854 |
Antiviral | Yes |
Prediction | 0.858245 |