Chemoinformaics analysis of E-Isoeugenyl benzyl ether
Molecular Weight | 254.329 | nRot | 5 |
Heavy Atom Molecular Weight | 236.185 | nRig | 13 |
Exact Molecular Weight | 254.131 | nRing | 2 |
Solubility: LogS | -5.026 | nHRing | 0 |
Solubility: LogP | 4.23 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 37 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 19 | No. of Aromatic Carbocycles | 2 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 18 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 17 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 2 | No. of Arom Bond | 12 |
nHA | 2 | APOL | 41.9963 |
nHD | 0 | BPOL | 21.5297 |
QED | 0.791 |
Synth | 1.696 |
Natural Product Likeliness | 0.006 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.954 |
Pgp-sub | 0.007 |
HIA | 0.003 |
CACO-2 | -4.785 |
MDCK | 0.000021 |
BBB | 0.221 |
PPB | 0.982451 |
VDSS | 1.04 |
FU | 0.0208687 |
CYP1A2-inh | 0.973 |
CYP1A2-sub | 0.953 |
CYP2c19-inh | 0.95 |
CYP2c19-sub | 0.595 |
CYP2c9-inh | 0.762 |
CYP2c9-sub | 0.89 |
CYP2d6-inh | 0.116 |
CYP2d6-sub | 0.915 |
CYP3a4-inh | 0.2 |
CYP3a4-sub | 0.755 |
CL | 11.953 |
T12 | 0.612 |
hERG | 0.48 |
Ames | 0.292 |
ROA | 0.015 |
SkinSen | 0.941 |
Carcinogencity | 0.311 |
EI | 0.688 |
Respiratory | 0.109 |
NR-Aromatase | 0.118 |
Antiviral | No |
Prediction | 0.692784 |