Chemoinformaics analysis of Gossypetin 3-glucoside
Molecular Weight | 480.378 | nRot | 4 |
Heavy Atom Molecular Weight | 460.218 | nRig | 24 |
Exact Molecular Weight | 480.09 | nRing | 4 |
Solubility: LogS | -3.894 | nHRing | 2 |
Solubility: LogP | -0.26 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 54 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 34 | No. of Aromatic Carbocycles | 2 |
nHetero | 13 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 20 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 21 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 16 |
No. of Oxygen atom | 13 | No. of Arom Bond | 17 |
nHA | 13 | APOL | 58.8319 |
nHD | 9 | BPOL | 26.1401 |
QED | 0.164 |
Synth | 4.141 |
Natural Product Likeliness | 2.236 |
NR-PPAR-gamma | 0.854 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.018 |
Pgp-sub | 0.397 |
HIA | 0.677 |
CACO-2 | -6.338 |
MDCK | 0.00000962 |
BBB | 0.01 |
PPB | 0.883457 |
VDSS | 0.807 |
FU | 0.17877 |
CYP1A2-inh | 0.081 |
CYP1A2-sub | 0.032 |
CYP2c19-inh | 0.01 |
CYP2c19-sub | 0.044 |
CYP2c9-inh | 0.019 |
CYP2c9-sub | 0.094 |
CYP2d6-inh | 0.007 |
CYP2d6-sub | 0.137 |
CYP3a4-inh | 0.022 |
CYP3a4-sub | 0.006 |
CL | 4.761 |
T12 | 0.928 |
hERG | 0.098 |
Ames | 0.879 |
ROA | 0.034 |
SkinSen | 0.835 |
Carcinogencity | 0.05 |
EI | 0.299 |
Respiratory | 0.021 |
NR-Aromatase | 0.758 |
Antiviral | Yes |
Prediction | 0.863891 |