Chemoinformaics analysis of Phyllantidine
Molecular Weight | 233.267 | nRot | 0 |
Heavy Atom Molecular Weight | 218.147 | nRig | 20 |
Exact Molecular Weight | 233.105 | nRing | 4 |
Solubility: LogS | -2.266 | nHRing | 3 |
Solubility: LogP | 1.236 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 32 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 17 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 15 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 13 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 0 |
No. of Oxygen atom | 3 | No. of Arom Bond | 0 |
nHA | 4 | APOL | 35.2179 |
nHD | 0 | BPOL | 19.9581 |
QED | 0.592 |
Synth | 5.899 |
Natural Product Likeliness | 2.883 |
NR-PPAR-gamma | 0.888 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.139 |
Pgp-sub | 0.016 |
HIA | 0.046 |
CACO-2 | -4.673 |
MDCK | 0.0000271 |
BBB | 0.979 |
PPB | 0.371606 |
VDSS | 1.282 |
FU | 0.541646 |
CYP1A2-inh | 0.059 |
CYP1A2-sub | 0.666 |
CYP2c19-inh | 0.329 |
CYP2c19-sub | 0.92 |
CYP2c9-inh | 0.139 |
CYP2c9-sub | 0.369 |
CYP2d6-inh | 0.256 |
CYP2d6-sub | 0.759 |
CYP3a4-inh | 0.277 |
CYP3a4-sub | 0.74 |
CL | 12.717 |
T12 | 0.403 |
hERG | 0.061 |
Ames | 0.784 |
ROA | 0.577 |
SkinSen | 0.959 |
Carcinogencity | 0.802 |
EI | 0.028 |
Respiratory | 0.396 |
NR-Aromatase | 0.809 |
Antiviral | Yes |
Prediction | 0.605655 |