Chemoinformaics analysis of Pistacigerrimone B
Molecular Weight | 452.679 | nRot | 5 |
Heavy Atom Molecular Weight | 408.327 | nRig | 23 |
Exact Molecular Weight | 452.329 | nRing | 4 |
Solubility: LogS | -4.735 | nHRing | 0 |
Solubility: LogP | 6.471 | No. of Aliphatic Rings | 4 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 77 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 33 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 44 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 30 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 3 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 81.8449 |
nHD | 1 | BPOL | 45.8771 |
QED | 0.346 |
Synth | 4.767 |
Natural Product Likeliness | 3.155 |
NR-PPAR-gamma | 0.697 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.832 |
Pgp-sub | 0 |
HIA | 0.004 |
CACO-2 | -5.23 |
MDCK | 0.0000224 |
BBB | 0.007 |
PPB | 0.938268 |
VDSS | 0.741 |
FU | 0.0175829 |
CYP1A2-inh | 0.029 |
CYP1A2-sub | 0.672 |
CYP2c19-inh | 0.191 |
CYP2c19-sub | 0.862 |
CYP2c9-inh | 0.467 |
CYP2c9-sub | 0.799 |
CYP2d6-inh | 0.785 |
CYP2d6-sub | 0.08 |
CYP3a4-inh | 0.738 |
CYP3a4-sub | 0.75 |
CL | 1.868 |
T12 | 0.118 |
hERG | 0.037 |
Ames | 0.003 |
ROA | 0.068 |
SkinSen | 0.96 |
Carcinogencity | 0.063 |
EI | 0.23 |
Respiratory | 0.97 |
NR-Aromatase | 0.718 |
Antiviral | Yes |
Prediction | 0.728259 |