Chemoinformaics analysis of PIPEROGALONE
Molecular Weight | 342.479 | nRot | 7 |
Heavy Atom Molecular Weight | 312.239 | nRig | 10 |
Exact Molecular Weight | 342.219 | nRing | 1 |
Solubility: LogS | -4.66 | nHRing | 0 |
Solubility: LogP | 6.626 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 55 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 25 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 30 | 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 | 0 |
No. of Oxygen atom | 3 | No. of Arom Bond | 0 |
nHA | 3 | APOL | 59.1498 |
nHD | 1 | BPOL | 31.8322 |
QED | 0.253 |
Synth | 3.509 |
Natural Product Likeliness | 1.934 |
NR-PPAR-gamma | 0.97 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.96 |
Pgp-sub | 0.042 |
HIA | 0.012 |
CACO-2 | -4.912 |
MDCK | 0.0000258 |
BBB | 0.034 |
PPB | 1.01308 |
VDSS | 6.884 |
FU | 0.0290229 |
CYP1A2-inh | 0.806 |
CYP1A2-sub | 0.765 |
CYP2c19-inh | 0.218 |
CYP2c19-sub | 0.676 |
CYP2c9-inh | 0.456 |
CYP2c9-sub | 0.923 |
CYP2d6-inh | 0.774 |
CYP2d6-sub | 0.88 |
CYP3a4-inh | 0.377 |
CYP3a4-sub | 0.229 |
CL | 11.822 |
T12 | 0.607 |
hERG | 0.04 |
Ames | 0.044 |
ROA | 0.483 |
SkinSen | 0.957 |
Carcinogencity | 0.604 |
EI | 0.795 |
Respiratory | 0.81 |
NR-Aromatase | 0.433 |
Antiviral | No |
Prediction | 0.66802 |