Chemoinformaics analysis of piperitone
Molecular Weight | 164.204 | nRot | 1 |
Heavy Atom Molecular Weight | 152.108 | nRig | 4 |
Exact Molecular Weight | 164.084 | nRing | 1 |
Solubility: LogS | -4.966 | nHRing | 0 |
Solubility: LogP | 5.528 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 24 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 12 | No. of Aromatic Carbocycles | 1 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 12 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 10 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 7 |
No. of Oxygen atom | 2 | No. of Arom Bond | 7 |
nHA | 2 | APOL | 26.3055 |
nHD | 1 | BPOL | 12.9065 |
QED | 0.257 |
Synth | 2.848 |
Natural Product Likeliness | 1.645 |
NR-PPAR-gamma | 0.836 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.013 |
HIA | 0.006 |
CACO-2 | -4.582 |
MDCK | 0.00000866 |
BBB | 0.956 |
PPB | 0.924407 |
VDSS | 2.154 |
FU | 0.0619882 |
CYP1A2-inh | 0.859 |
CYP1A2-sub | 0.16 |
CYP2c19-inh | 0.435 |
CYP2c19-sub | 0.063 |
CYP2c9-inh | 0.329 |
CYP2c9-sub | 0.93 |
CYP2d6-inh | 0.21 |
CYP2d6-sub | 0.295 |
CYP3a4-inh | 0.636 |
CYP3a4-sub | 0.062 |
CL | 9.296 |
T12 | 0.297 |
hERG | 0.013 |
Ames | 0.902 |
ROA | 0.003 |
SkinSen | 0.988 |
Carcinogencity | 0.29 |
EI | 0.99 |
Respiratory | 0.932 |
NR-Aromatase | 0.615 |
Antiviral | No |
Prediction | 0.880362 |