Chemoinformaics analysis of PIPEROL-B
Molecular Weight | 358.434 | nRot | 6 |
Heavy Atom Molecular Weight | 332.226 | nRig | 17 |
Exact Molecular Weight | 358.178 | nRing | 3 |
Solubility: LogS | -3.363 | nHRing | 0 |
Solubility: LogP | 2.309 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 52 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 26 | No. of Aromatic Carbocycles | 1 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 26 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 21 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 5 | No. of Arom Bond | 6 |
nHA | 5 | APOL | 56.4166 |
nHD | 1 | BPOL | 32.1594 |
QED | 0.792 |
Synth | 4.948 |
Natural Product Likeliness | 1.856 |
NR-PPAR-gamma | 0.002 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.753 |
Pgp-sub | 0 |
HIA | 0.045 |
CACO-2 | -4.556 |
MDCK | 0.000015 |
BBB | 0.423 |
PPB | 0.912618 |
VDSS | 0.873 |
FU | 0.0771433 |
CYP1A2-inh | 0.033 |
CYP1A2-sub | 0.943 |
CYP2c19-inh | 0.191 |
CYP2c19-sub | 0.912 |
CYP2c9-inh | 0.074 |
CYP2c9-sub | 0.588 |
CYP2d6-inh | 0.25 |
CYP2d6-sub | 0.877 |
CYP3a4-inh | 0.931 |
CYP3a4-sub | 0.827 |
CL | 11.024 |
T12 | 0.225 |
hERG | 0.037 |
Ames | 0.014 |
ROA | 0.742 |
SkinSen | 0.049 |
Carcinogencity | 0.579 |
EI | 0.017 |
Respiratory | 0.911 |
NR-Aromatase | 0.021 |
Antiviral | No |
Prediction | 0.691319 |