Chemoinformaics analysis of piperolein-b
Molecular Weight | 335.4 | nRot | 0 |
Heavy Atom Molecular Weight | 310.2 | nRig | 27 |
Exact Molecular Weight | 335.173 | nRing | 3 |
Solubility: LogS | -4.475 | nHRing | 3 |
Solubility: LogP | 3.307 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 49 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 24 | No. of Aromatic Carbocycles | 0 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 25 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 18 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 0 |
No. of Oxygen atom | 5 | No. of Arom Bond | 0 |
nHA | 6 | APOL | 51.8398 |
nHD | 1 | BPOL | 31.9982 |
QED | 0.375 |
Synth | 5.289 |
Natural Product Likeliness | 2.984 |
NR-PPAR-gamma | 0.724 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.95 |
Pgp-sub | 0.076 |
HIA | 0.093 |
CACO-2 | -4.794 |
MDCK | 0.0000712 |
BBB | 0.798 |
PPB | 0.74378 |
VDSS | 1.151 |
FU | 0.169998 |
CYP1A2-inh | 0.009 |
CYP1A2-sub | 0.13 |
CYP2c19-inh | 0.014 |
CYP2c19-sub | 0.683 |
CYP2c9-inh | 0.038 |
CYP2c9-sub | 0.11 |
CYP2d6-inh | 0.001 |
CYP2d6-sub | 0.315 |
CYP3a4-inh | 0.262 |
CYP3a4-sub | 0.385 |
CL | 11.251 |
T12 | 0.065 |
hERG | 0.012 |
Ames | 0.013 |
ROA | 0.146 |
SkinSen | 0.031 |
Carcinogencity | 0.108 |
EI | 0.007 |
Respiratory | 0.521 |
NR-Aromatase | 0.029 |
Antiviral | Yes |
Prediction | 0.802256 |