Chemoinformaics analysis of Epipinoresinol
Molecular Weight | 358.39 | nRot | 4 |
Heavy Atom Molecular Weight | 336.214 | nRig | 21 |
Exact Molecular Weight | 358.142 | nRing | 4 |
Solubility: LogS | -4.082 | nHRing | 2 |
Solubility: LogP | 2.474 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 48 | No. of Aliphatic Hetero Cycles | 2 |
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 | 22 | 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 | 52.8814 |
nHD | 2 | BPOL | 29.0146 |
QED | 0.874 |
Synth | 3.679 |
Natural Product Likeliness | 0.997 |
NR-PPAR-gamma | 0.688 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.006 |
Pgp-sub | 0.513 |
HIA | 0.005 |
CACO-2 | -4.755 |
MDCK | 0.0000162 |
BBB | 0.054 |
PPB | 0.936954 |
VDSS | 0.552 |
FU | 0.0950017 |
CYP1A2-inh | 0.059 |
CYP1A2-sub | 0.85 |
CYP2c19-inh | 0.093 |
CYP2c19-sub | 0.648 |
CYP2c9-inh | 0.425 |
CYP2c9-sub | 0.704 |
CYP2d6-inh | 0.359 |
CYP2d6-sub | 0.867 |
CYP3a4-inh | 0.31 |
CYP3a4-sub | 0.606 |
CL | 8.585 |
T12 | 0.635 |
hERG | 0.358 |
Ames | 0.17 |
ROA | 0.109 |
SkinSen | 0.945 |
Carcinogencity | 0.193 |
EI | 0.924 |
Respiratory | 0.893 |
NR-Aromatase | 0.799 |
Antiviral | No |
Prediction | 0.531573 |