Chemoinformaics analysis of Methyl digallate
Molecular Weight | 960.756 | nRot | 10 |
Heavy Atom Molecular Weight | 920.436 | nRig | 46 |
Exact Molecular Weight | 960.181 | nRing | 7 |
Solubility: LogS | -2.592 | nHRing | 3 |
Solubility: LogP | 0.542 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 4 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 108 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 68 | No. of Aromatic Carbocycles | 4 |
nHetero | 26 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 40 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 42 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 24 |
No. of Oxygen atom | 26 | No. of Arom Bond | 24 |
nHA | 26 | APOL | 117.664 |
nHD | 14 | BPOL | 57.4883 |
QED | 0.051 |
Synth | 5.689 |
Natural Product Likeliness | 0.892 |
NR-PPAR-gamma | 0.768 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.197 |
Pgp-sub | 0.87 |
HIA | 0.996 |
CACO-2 | -6.882 |
MDCK | 0.000015 |
BBB | 0.031 |
PPB | 0.83874 |
VDSS | 0.545 |
FU | 0.490566 |
CYP1A2-inh | 0.005 |
CYP1A2-sub | 0.007 |
CYP2c19-inh | 0.004 |
CYP2c19-sub | 0.034 |
CYP2c9-inh | 0.01 |
CYP2c9-sub | 0.032 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.08 |
CYP3a4-inh | 0.014 |
CYP3a4-sub | 0.003 |
CL | 4.894 |
T12 | 0.898 |
hERG | 0.009 |
Ames | 0.071 |
ROA | 0.005 |
SkinSen | 0.243 |
Carcinogencity | 0.007 |
EI | 0.351 |
Respiratory | 0.002 |
NR-Aromatase | 0.326 |
Antiviral | Yes |
Prediction | 0.700212 |