Chemoinformaics analysis of Plicatin B
Molecular Weight | 246.306 | nRot | 4 |
Heavy Atom Molecular Weight | 228.162 | nRig | 9 |
Exact Molecular Weight | 246.126 | nRing | 1 |
Solubility: LogS | -3.839 | nHRing | 0 |
Solubility: LogP | 4.061 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 36 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 18 | No. of Aromatic Carbocycles | 1 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 18 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 15 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 3 | No. of Arom Bond | 6 |
nHA | 3 | APOL | 39.4583 |
nHD | 1 | BPOL | 20.6617 |
QED | 0.504 |
Synth | 2.384 |
Natural Product Likeliness | 1.652 |
NR-PPAR-gamma | 0.638 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.109 |
Pgp-sub | 0.019 |
HIA | 0.024 |
CACO-2 | -4.618 |
MDCK | 0.0000273 |
BBB | 0.697 |
PPB | 0.978815 |
VDSS | 2.036 |
FU | 0.038327 |
CYP1A2-inh | 0.976 |
CYP1A2-sub | 0.661 |
CYP2c19-inh | 0.918 |
CYP2c19-sub | 0.386 |
CYP2c9-inh | 0.806 |
CYP2c9-sub | 0.932 |
CYP2d6-inh | 0.585 |
CYP2d6-sub | 0.837 |
CYP3a4-inh | 0.323 |
CYP3a4-sub | 0.243 |
CL | 14.788 |
T12 | 0.849 |
hERG | 0.066 |
Ames | 0.146 |
ROA | 0.168 |
SkinSen | 0.877 |
Carcinogencity | 0.192 |
EI | 0.098 |
Respiratory | 0.704 |
NR-Aromatase | 0.155 |
Antiviral | Yes |
Prediction | 0.759692 |