Chemoinformaics analysis of PIPEROGALIN
Molecular Weight | 328.496 | nRot | 7 |
Heavy Atom Molecular Weight | 296.24 | nRig | 9 |
Exact Molecular Weight | 328.24 | nRing | 1 |
Solubility: LogS | -4.064 | nHRing | 0 |
Solubility: LogP | 7.773 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 56 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 24 | No. of Aromatic Carbocycles | 1 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 32 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 22 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 2 | No. of Arom Bond | 6 |
nHA | 2 | APOL | 59.6814 |
nHD | 2 | BPOL | 32.1026 |
QED | 0.589 |
Synth | 2.987 |
Natural Product Likeliness | 1.942 |
NR-PPAR-gamma | 0.869 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.246 |
Pgp-sub | 0.008 |
HIA | 0.006 |
CACO-2 | -4.738 |
MDCK | 0.0000149 |
BBB | 0.109 |
PPB | 0.899889 |
VDSS | 9.485 |
FU | 0.0792045 |
CYP1A2-inh | 0.831 |
CYP1A2-sub | 0.188 |
CYP2c19-inh | 0.736 |
CYP2c19-sub | 0.248 |
CYP2c9-inh | 0.713 |
CYP2c9-sub | 0.967 |
CYP2d6-inh | 0.672 |
CYP2d6-sub | 0.59 |
CYP3a4-inh | 0.309 |
CYP3a4-sub | 0.151 |
CL | 17.096 |
T12 | 0.221 |
hERG | 0.036 |
Ames | 0.005 |
ROA | 0.043 |
SkinSen | 0.918 |
Carcinogencity | 0.106 |
EI | 0.273 |
Respiratory | 0.214 |
NR-Aromatase | 0.418 |
Antiviral | No |
Prediction | 0.666232 |