Chemoinformaics analysis of Phyllanthol
Molecular Weight | 426.729 | nRot | 0 |
Heavy Atom Molecular Weight | 376.329 | nRig | 28 |
Exact Molecular Weight | 426.386 | nRing | 6 |
Solubility: LogS | -6.085 | nHRing | 0 |
Solubility: LogP | 6.66 | No. of Aliphatic Rings | 6 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 6 |
Atoms Count | 81 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 31 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 6 |
No. of Hydrogen atom | 50 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 30 | No. of Saturated Rings | 6 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 84.2417 |
nHD | 1 | BPOL | 50.1604 |
QED | 0.418 |
Synth | 5.045 |
Natural Product Likeliness | 3.08 |
NR-PPAR-gamma | 0.013 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.004 |
Pgp-sub | 0 |
HIA | 0.013 |
CACO-2 | -5.137 |
MDCK | 0.00000999 |
BBB | 0.663 |
PPB | 1.00002 |
VDSS | 1.481 |
FU | 0.0210335 |
CYP1A2-inh | 0.015 |
CYP1A2-sub | 0.491 |
CYP2c19-inh | 0.053 |
CYP2c19-sub | 0.962 |
CYP2c9-inh | 0.082 |
CYP2c9-sub | 0.21 |
CYP2d6-inh | 0.047 |
CYP2d6-sub | 0.608 |
CYP3a4-inh | 0.237 |
CYP3a4-sub | 0.576 |
CL | 18.464 |
T12 | 0.011 |
hERG | 0.018 |
Ames | 0.016 |
ROA | 0.189 |
SkinSen | 0.171 |
Carcinogencity | 0.017 |
EI | 0.33 |
Respiratory | 0.949 |
NR-Aromatase | 0.728 |
Antiviral | No |
Prediction | 0.752505 |