Chemoinformaics analysis of PSEUDOHYPERICIN
Molecular Weight | 520.449 | nRot | 1 |
Heavy Atom Molecular Weight | 504.321 | nRig | 37 |
Exact Molecular Weight | 520.079 | nRing | 8 |
Solubility: LogS | -8.149 | nHRing | 0 |
Solubility: LogP | 6.548 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 8 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 55 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 39 | No. of Aromatic Carbocycles | 8 |
nHetero | 9 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 16 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 30 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 28 |
No. of Oxygen atom | 9 | No. of Arom Bond | 35 |
nHA | 9 | APOL | 67.9867 |
nHD | 7 | BPOL | 17.7873 |
QED | 0.123 |
Synth | 3.521 |
Natural Product Likeliness | 1.034 |
NR-PPAR-gamma | 0.003 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.006 |
Pgp-sub | 0 |
HIA | 1 |
CACO-2 | -5.602 |
MDCK | 0.00000352 |
BBB | 0.001 |
PPB | 0.730335 |
VDSS | 0.555 |
FU | 0.344988 |
CYP1A2-inh | 0.692 |
CYP1A2-sub | 0.157 |
CYP2c19-inh | 0.023 |
CYP2c19-sub | 0.04 |
CYP2c9-inh | 0.584 |
CYP2c9-sub | 0.426 |
CYP2d6-inh | 0.001 |
CYP2d6-sub | 0.151 |
CYP3a4-inh | 0.004 |
CYP3a4-sub | 0.004 |
CL | 0.652 |
T12 | 0.498 |
hERG | 0 |
Ames | 0.09 |
ROA | 0.006 |
SkinSen | 0.944 |
Carcinogencity | 0.067 |
EI | 0.906 |
Respiratory | 0.029 |
NR-Aromatase | 0.409 |
Antiviral | Yes |
Prediction | 0.688701 |