Chemoinformaics analysis of Physalin B
Molecular Weight | 510.539 | nRot | 0 |
Heavy Atom Molecular Weight | 480.299 | nRig | 40 |
Exact Molecular Weight | 510.189 | nRing | 8 |
Solubility: LogS | -4.567 | nHRing | 5 |
Solubility: LogP | 2.307 | No. of Aliphatic Rings | 8 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 3 |
Atoms Count | 67 | No. of Aliphatic Hetero Cycles | 5 |
No. of Heavy Atom | 37 | No. of Aromatic Carbocycles | 0 |
nHetero | 9 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 5 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 30 | No. of Saturated Hetero Cycles | 5 |
No. of Carbon atom | 28 | No. of Saturated Rings | 6 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 9 | No. of Arom Bond | 0 |
nHA | 9 | APOL | 73.9818 |
nHD | 1 | BPOL | 40.5122 |
QED | 0.483 |
Synth | 7.482 |
Natural Product Likeliness | 3.689 |
NR-PPAR-gamma | 0.859 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 1 |
Pgp-sub | 0.001 |
HIA | 0.019 |
CACO-2 | -5.233 |
MDCK | 0.0000178 |
BBB | 0.986 |
PPB | 0.799787 |
VDSS | 1.515 |
FU | 0.161713 |
CYP1A2-inh | 0.003 |
CYP1A2-sub | 0.957 |
CYP2c19-inh | 0.034 |
CYP2c19-sub | 0.858 |
CYP2c9-inh | 0.066 |
CYP2c9-sub | 0.013 |
CYP2d6-inh | 0.001 |
CYP2d6-sub | 0.149 |
CYP3a4-inh | 0.383 |
CYP3a4-sub | 0.938 |
CL | 8.11 |
T12 | 0.022 |
hERG | 0.277 |
Ames | 0.33 |
ROA | 0.998 |
SkinSen | 0.04 |
Carcinogencity | 0.934 |
EI | 0.007 |
Respiratory | 0.934 |
NR-Aromatase | 0.893 |
Antiviral | Yes |
Prediction | 0.831052 |