Chemoinformaics analysis of PIPERETTINE
Molecular Weight | 311.381 | nRot | 4 |
Heavy Atom Molecular Weight | 290.213 | nRig | 20 |
Exact Molecular Weight | 311.152 | nRing | 3 |
Solubility: LogS | -4.521 | nHRing | 2 |
Solubility: LogP | 4.055 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 44 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 23 | No. of Aromatic Carbocycles | 1 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 21 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 19 | 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 | 49.2387 |
nHD | 0 | BPOL | 27.1173 |
QED | 0.63 |
Synth | 2.53 |
Natural Product Likeliness | 0.207 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.968 |
Pgp-sub | 0.002 |
HIA | 0.002 |
CACO-2 | -4.883 |
MDCK | 0.0000238 |
BBB | 0.243 |
PPB | 0.976729 |
VDSS | 0.888 |
FU | 0.0229662 |
CYP1A2-inh | 0.967 |
CYP1A2-sub | 0.723 |
CYP2c19-inh | 0.476 |
CYP2c19-sub | 0.513 |
CYP2c9-inh | 0.224 |
CYP2c9-sub | 0.489 |
CYP2d6-inh | 0.871 |
CYP2d6-sub | 0.92 |
CYP3a4-inh | 0.91 |
CYP3a4-sub | 0.382 |
CL | 10.402 |
T12 | 0.563 |
hERG | 0.608 |
Ames | 0.906 |
ROA | 0.724 |
SkinSen | 0.978 |
Carcinogencity | 0.727 |
EI | 0.054 |
Respiratory | 0.91 |
NR-Aromatase | 0.293 |
Antiviral | Yes |
Prediction | 0.717205 |