Chemoinformaics analysis of PIPEROLEINE-B
Molecular Weight | 343.467 | nRot | 8 |
Heavy Atom Molecular Weight | 314.235 | nRig | 18 |
Exact Molecular Weight | 343.215 | nRing | 3 |
Solubility: LogS | -5.29 | nHRing | 2 |
Solubility: LogP | 5.094 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 54 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 25 | No. of Aromatic Carbocycles | 1 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 29 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 21 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 6 |
No. of Oxygen atom | 3 | No. of Arom Bond | 6 |
nHA | 3 | APOL | 57.913 |
nHD | 0 | BPOL | 35.143 |
QED | 0.638 |
Synth | 2.216 |
Natural Product Likeliness | 0.158 |
NR-PPAR-gamma | 0.006 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.988 |
Pgp-sub | 0.013 |
HIA | 0.001 |
CACO-2 | -4.854 |
MDCK | 0.0000278 |
BBB | 0.826 |
PPB | 0.972679 |
VDSS | 1.43 |
FU | 0.024806 |
CYP1A2-inh | 0.922 |
CYP1A2-sub | 0.234 |
CYP2c19-inh | 0.823 |
CYP2c19-sub | 0.18 |
CYP2c9-inh | 0.549 |
CYP2c9-sub | 0.771 |
CYP2d6-inh | 0.943 |
CYP2d6-sub | 0.89 |
CYP3a4-inh | 0.954 |
CYP3a4-sub | 0.163 |
CL | 12.58 |
T12 | 0.305 |
hERG | 0.634 |
Ames | 0.005 |
ROA | 0.024 |
SkinSen | 0.973 |
Carcinogencity | 0.498 |
EI | 0.1 |
Respiratory | 0.748 |
NR-Aromatase | 0.319 |
Antiviral | Yes |
Prediction | 0.751638 |