Chemoinformaics analysis of (+)-PIPERITOL
Molecular Weight | 356.374 | nRot | 3 |
Heavy Atom Molecular Weight | 336.214 | nRig | 25 |
Exact Molecular Weight | 356.126 | nRing | 5 |
Solubility: LogS | -4.553 | nHRing | 3 |
Solubility: LogP | 2.586 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 46 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 26 | No. of Aromatic Carbocycles | 2 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 20 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 20 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 6 | No. of Arom Bond | 12 |
nHA | 6 | APOL | 51.5479 |
nHD | 1 | BPOL | 28.7441 |
QED | 0.911 |
Synth | 3.728 |
Natural Product Likeliness | 1.071 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.111 |
Pgp-sub | 0.002 |
HIA | 0.002 |
CACO-2 | -4.891 |
MDCK | 0.0000468 |
BBB | 0.151 |
PPB | 0.965836 |
VDSS | 1.224 |
FU | 0.0319609 |
CYP1A2-inh | 0.184 |
CYP1A2-sub | 0.811 |
CYP2c19-inh | 0.814 |
CYP2c19-sub | 0.629 |
CYP2c9-inh | 0.611 |
CYP2c9-sub | 0.857 |
CYP2d6-inh | 0.873 |
CYP2d6-sub | 0.906 |
CYP3a4-inh | 0.916 |
CYP3a4-sub | 0.561 |
CL | 15.592 |
T12 | 0.113 |
hERG | 0.122 |
Ames | 0.553 |
ROA | 0.201 |
SkinSen | 0.533 |
Carcinogencity | 0.865 |
EI | 0.345 |
Respiratory | 0.327 |
NR-Aromatase | 0.796 |
Antiviral | Yes |
Prediction | 0.739467 |