Chemoinformaics analysis of Theogallin
Molecular Weight | 344.272 | nRot | 3 |
Heavy Atom Molecular Weight | 328.144 | nRig | 14 |
Exact Molecular Weight | 344.074 | nRing | 2 |
Solubility: LogS | -1.075 | nHRing | 0 |
Solubility: LogP | -0.546 | No. of Aliphatic Rings | 1 |
Acid Count | 1 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 40 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 24 | No. of Aromatic Carbocycles | 1 |
nHetero | 10 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 16 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 14 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 10 | No. of Arom Bond | 6 |
nHA | 9 | APOL | 42.0687 |
nHD | 7 | BPOL | 19.5233 |
QED | 0.256 |
Synth | 3.902 |
Natural Product Likeliness | 2.119 |
NR-PPAR-gamma | 0.24 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.255 |
HIA | 0.898 |
CACO-2 | -6.308 |
MDCK | 0.000143731 |
BBB | 0.322 |
PPB | 0.630005 |
VDSS | 0.469 |
FU | 0.369934 |
CYP1A2-inh | 0.031 |
CYP1A2-sub | 0.039 |
CYP2c19-inh | 0.012 |
CYP2c19-sub | 0.045 |
CYP2c9-inh | 0.01 |
CYP2c9-sub | 0.108 |
CYP2d6-inh | 0.001 |
CYP2d6-sub | 0.129 |
CYP3a4-inh | 0.022 |
CYP3a4-sub | 0.008 |
CL | 3.605 |
T12 | 0.953 |
hERG | 0.014 |
Ames | 0.024 |
ROA | 0.001 |
SkinSen | 0.066 |
Carcinogencity | 0.003 |
EI | 0.056 |
Respiratory | 0.018 |
NR-Aromatase | 0.019 |
Antiviral | Yes |
Prediction | 0.538696 |