Chemoinformaics analysis of TRIGALLIC-ACID
Molecular Weight | 474.33 | nRot | 5 |
Heavy Atom Molecular Weight | 460.218 | nRig | 21 |
Exact Molecular Weight | 474.043 | nRing | 3 |
Solubility: LogS | -2.578 | nHRing | 0 |
Solubility: LogP | 1.796 | No. of Aliphatic Rings | 0 |
Acid Count | 1 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 48 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 34 | No. of Aromatic Carbocycles | 3 |
nHetero | 13 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 14 | 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 | 18 |
No. of Oxygen atom | 13 | No. of Arom Bond | 18 |
nHA | 12 | APOL | 54.8311 |
nHD | 8 | BPOL | 20.1209 |
QED | 0.15 |
Synth | 2.649 |
Natural Product Likeliness | 0.502 |
NR-PPAR-gamma | 0.451 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.007 |
Pgp-sub | 0.006 |
HIA | 0.723 |
CACO-2 | -6.403 |
MDCK | 0.00000616 |
BBB | 0.042 |
PPB | 0.901588 |
VDSS | 0.524 |
FU | 0.102637 |
CYP1A2-inh | 0.097 |
CYP1A2-sub | 0.017 |
CYP2c19-inh | 0.011 |
CYP2c19-sub | 0.022 |
CYP2c9-inh | 0.536 |
CYP2c9-sub | 0.021 |
CYP2d6-inh | 0.002 |
CYP2d6-sub | 0.071 |
CYP3a4-inh | 0.022 |
CYP3a4-sub | 0.007 |
CL | 7.858 |
T12 | 0.98 |
hERG | 0.01 |
Ames | 0.039 |
ROA | 0.002 |
SkinSen | 0.952 |
Carcinogencity | 0.012 |
EI | 0.923 |
Respiratory | 0.212 |
NR-Aromatase | 0.221 |
Antiviral | Yes |
Prediction | 0.808835 |