Chemoinformaics analysis of PIPERENONE
Molecular Weight | 388.46 | nRot | 7 |
Heavy Atom Molecular Weight | 360.236 | nRig | 18 |
Exact Molecular Weight | 388.189 | nRing | 3 |
Solubility: LogS | -3.71 | nHRing | 1 |
Solubility: LogP | 2.617 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 56 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 28 | No. of Aromatic Carbocycles | 1 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 28 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 22 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 6 | No. of Arom Bond | 6 |
nHA | 6 | APOL | 60.2222 |
nHD | 0 | BPOL | 37.6378 |
QED | 0.665 |
Synth | 4.441 |
Natural Product Likeliness | 1.935 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.996 |
Pgp-sub | 0.001 |
HIA | 0.011 |
CACO-2 | -4.536 |
MDCK | 0.0000196 |
BBB | 0.886 |
PPB | 0.746296 |
VDSS | 1.092 |
FU | 0.150602 |
CYP1A2-inh | 0.02 |
CYP1A2-sub | 0.973 |
CYP2c19-inh | 0.265 |
CYP2c19-sub | 0.917 |
CYP2c9-inh | 0.134 |
CYP2c9-sub | 0.185 |
CYP2d6-inh | 0.118 |
CYP2d6-sub | 0.89 |
CYP3a4-inh | 0.854 |
CYP3a4-sub | 0.917 |
CL | 12.175 |
T12 | 0.494 |
hERG | 0.033 |
Ames | 0.047 |
ROA | 0.746 |
SkinSen | 0.395 |
Carcinogencity | 0.824 |
EI | 0.01 |
Respiratory | 0.813 |
NR-Aromatase | 0.812 |
Antiviral | No |
Prediction | 0.65069 |