Chemoinformaics analysis of Physalin H
Molecular Weight | 562.999 | nRot | 0 |
Heavy Atom Molecular Weight | 531.751 | nRig | 40 |
Exact Molecular Weight | 562.161 | nRing | 8 |
Solubility: LogS | -3.976 | nHRing | 5 |
Solubility: LogP | 2.027 | No. of Aliphatic Rings | 8 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 3 |
Atoms Count | 70 | No. of Aliphatic Hetero Cycles | 5 |
No. of Heavy Atom | 39 | No. of Aromatic Carbocycles | 0 |
nHetero | 11 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 5 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 31 | No. of Saturated Hetero Cycles | 5 |
No. of Carbon atom | 28 | No. of Saturated Rings | 7 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 10 | No. of Arom Bond | 0 |
nHA | 10 | APOL | 77.6306 |
nHD | 2 | BPOL | 42.0254 |
QED | 0.249 |
Synth | 7.839 |
Natural Product Likeliness | 3.432 |
NR-PPAR-gamma | 0.959 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.984 |
Pgp-sub | 0.11 |
HIA | 0.386 |
CACO-2 | -5.317 |
MDCK | 0.0000162 |
BBB | 0.962 |
PPB | 0.339413 |
VDSS | 0.543 |
FU | 0.558628 |
CYP1A2-inh | 0.001 |
CYP1A2-sub | 0.966 |
CYP2c19-inh | 0.016 |
CYP2c19-sub | 0.719 |
CYP2c9-inh | 0.015 |
CYP2c9-sub | 0.011 |
CYP2d6-inh | 0.001 |
CYP2d6-sub | 0.111 |
CYP3a4-inh | 0.486 |
CYP3a4-sub | 0.914 |
CL | 7.439 |
T12 | 0.027 |
hERG | 0.009 |
Ames | 0.165 |
ROA | 1 |
SkinSen | 0.014 |
Carcinogencity | 0.966 |
EI | 0.01 |
Respiratory | 0.94 |
NR-Aromatase | 0.922 |
Antiviral | Yes |
Prediction | 0.817327 |