Chemoinformaics analysis of Flavogallonic Acid
Molecular Weight | 454.299 | nRot | 2 |
Heavy Atom Molecular Weight | 444.219 | nRig | 29 |
Exact Molecular Weight | 454.017 | nRing | 5 |
Solubility: LogS | -5.053 | nHRing | 2 |
Solubility: LogP | -0.222 | No. of Aliphatic Rings | 0 |
Acid Count | 1 | No. of Aromatic Rings | 5 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 43 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 33 | No. of Aromatic Carbocycles | 3 |
nHetero | 12 | No. of Aromatic Hetero Cycles | 2 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 10 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 21 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 22 |
No. of Oxygen atom | 12 | No. of Arom Bond | 25 |
nHA | 11 | APOL | 51.3619 |
nHD | 7 | BPOL | 16.1081 |
QED | 0.069 |
Synth | 3.572 |
Natural Product Likeliness | 1.295 |
NR-PPAR-gamma | 0.41 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.001 |
Pgp-sub | 0.993 |
HIA | 0.91 |
CACO-2 | -6.234 |
MDCK | 0.0000129 |
BBB | 0.01 |
PPB | 0.766906 |
VDSS | 0.771 |
FU | 0.271669 |
CYP1A2-inh | 0.151 |
CYP1A2-sub | 0.088 |
CYP2c19-inh | 0.012 |
CYP2c19-sub | 0.043 |
CYP2c9-inh | 0.115 |
CYP2c9-sub | 0.112 |
CYP2d6-inh | 0.001 |
CYP2d6-sub | 0.107 |
CYP3a4-inh | 0.052 |
CYP3a4-sub | 0.004 |
CL | 0.683 |
T12 | 0.752 |
hERG | 0.013 |
Ames | 0.069 |
ROA | 0.004 |
SkinSen | 0.854 |
Carcinogencity | 0.026 |
EI | 0.086 |
Respiratory | 0.026 |
NR-Aromatase | 0.728 |
Antiviral | Yes |
Prediction | 0.731426 |