Chemoinformaics analysis of trans-isoeugenol-methyl-ether
Molecular Weight | 178.231 | nRot | 3 |
Heavy Atom Molecular Weight | 164.119 | nRig | 7 |
Exact Molecular Weight | 178.099 | nRing | 1 |
Solubility: LogS | -3.186 | nHRing | 0 |
Solubility: LogP | 2.856 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 27 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 13 | No. of Aromatic Carbocycles | 1 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 14 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 11 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 2 | No. of Arom Bond | 6 |
nHA | 2 | APOL | 29.3091 |
nHD | 0 | BPOL | 17.5169 |
QED | 0.708 |
Synth | 1.745 |
Natural Product Likeliness | 0.439 |
NR-PPAR-gamma | 0.002 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.882 |
Pgp-sub | 0.357 |
HIA | 0.006 |
CACO-2 | -4.538 |
MDCK | 0.0000214 |
BBB | 0.746 |
PPB | 0.939943 |
VDSS | 2.03 |
FU | 0.0657875 |
CYP1A2-inh | 0.971 |
CYP1A2-sub | 0.959 |
CYP2c19-inh | 0.455 |
CYP2c19-sub | 0.906 |
CYP2c9-inh | 0.055 |
CYP2c9-sub | 0.863 |
CYP2d6-inh | 0.049 |
CYP2d6-sub | 0.934 |
CYP3a4-inh | 0.071 |
CYP3a4-sub | 0.571 |
CL | 10.566 |
T12 | 0.848 |
hERG | 0.072 |
Ames | 0.046 |
ROA | 0.024 |
SkinSen | 0.951 |
Carcinogencity | 0.506 |
EI | 0.96 |
Respiratory | 0.21 |
NR-Aromatase | 0.071 |
Antiviral | No |
Prediction | 0.698089 |