Chemoinformaics analysis of PERGULARININE
Molecular Weight | 379.456 | nRot | 3 |
Heavy Atom Molecular Weight | 354.256 | nRig | 25 |
Exact Molecular Weight | 379.178 | nRing | 5 |
Solubility: LogS | -3.501 | nHRing | 2 |
Solubility: LogP | 3.552 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 53 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 28 | No. of Aromatic Carbocycles | 3 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 25 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 23 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 14 |
No. of Oxygen atom | 4 | No. of Arom Bond | 16 |
nHA | 5 | APOL | 59.3878 |
nHD | 1 | BPOL | 31.9982 |
QED | 0.697 |
Synth | 3.262 |
Natural Product Likeliness | 0.897 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.878 |
Pgp-sub | 0.974 |
HIA | 0.005 |
CACO-2 | -4.909 |
MDCK | 0.0000359 |
BBB | 0.963 |
PPB | 0.782789 |
VDSS | 1.791 |
FU | 0.124626 |
CYP1A2-inh | 0.317 |
CYP1A2-sub | 0.972 |
CYP2c19-inh | 0.044 |
CYP2c19-sub | 0.948 |
CYP2c9-inh | 0.005 |
CYP2c9-sub | 0.766 |
CYP2d6-inh | 0.962 |
CYP2d6-sub | 0.919 |
CYP3a4-inh | 0.013 |
CYP3a4-sub | 0.88 |
CL | 9.511 |
T12 | 0.272 |
hERG | 0.437 |
Ames | 0.751 |
ROA | 0.75 |
SkinSen | 0.861 |
Carcinogencity | 0.064 |
EI | 0.012 |
Respiratory | 0.943 |
NR-Aromatase | 0.645 |
Antiviral | Yes |
Prediction | 0.604555 |