Chemoinformaics analysis of Epipolygodial
Molecular Weight | 234.339 | nRot | 2 |
Heavy Atom Molecular Weight | 212.163 | nRig | 13 |
Exact Molecular Weight | 234.162 | nRing | 2 |
Solubility: LogS | -3.053 | nHRing | 0 |
Solubility: LogP | 2.954 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 39 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 17 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 15 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 41.3234 |
nHD | 0 | BPOL | 23.8066 |
QED | 0.688 |
Synth | 4.143 |
Natural Product Likeliness | 3.265 |
NR-PPAR-gamma | 0.603 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.016 |
Pgp-sub | 0.001 |
HIA | 0.014 |
CACO-2 | -4.532 |
MDCK | 0.0000253 |
BBB | 0.967 |
PPB | 0.534202 |
VDSS | 2.161 |
FU | 0.471635 |
CYP1A2-inh | 0.033 |
CYP1A2-sub | 0.385 |
CYP2c19-inh | 0.087 |
CYP2c19-sub | 0.755 |
CYP2c9-inh | 0.042 |
CYP2c9-sub | 0.19 |
CYP2d6-inh | 0.011 |
CYP2d6-sub | 0.339 |
CYP3a4-inh | 0.33 |
CYP3a4-sub | 0.312 |
CL | 6.109 |
T12 | 0.332 |
hERG | 0.012 |
Ames | 0.193 |
ROA | 0.056 |
SkinSen | 0.959 |
Carcinogencity | 0.831 |
EI | 0.963 |
Respiratory | 0.986 |
NR-Aromatase | 0.42 |
Antiviral | Yes |
Prediction | 0.923373 |