Chemoinformaics analysis of Ethyleugenol
Molecular Weight | 192.258 | nRot | 5 |
Heavy Atom Molecular Weight | 176.13 | nRig | 7 |
Exact Molecular Weight | 192.115 | nRing | 1 |
Solubility: LogS | -3.417 | nHRing | 0 |
Solubility: LogP | 2.896 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 30 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 14 | No. of Aromatic Carbocycles | 1 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 16 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 12 | 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 | 32.3127 |
nHD | 0 | BPOL | 19.5233 |
QED | 0.668 |
Synth | 1.795 |
Natural Product Likeliness | -0.015 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.043 |
Pgp-sub | 0.001 |
HIA | 0.003 |
CACO-2 | -4.346 |
MDCK | 0.0000278 |
BBB | 0.391 |
PPB | 0.945171 |
VDSS | 0.941 |
FU | 0.0244482 |
CYP1A2-inh | 0.979 |
CYP1A2-sub | 0.949 |
CYP2c19-inh | 0.943 |
CYP2c19-sub | 0.824 |
CYP2c9-inh | 0.592 |
CYP2c9-sub | 0.88 |
CYP2d6-inh | 0.628 |
CYP2d6-sub | 0.932 |
CYP3a4-inh | 0.609 |
CYP3a4-sub | 0.572 |
CL | 9.115 |
T12 | 0.72 |
hERG | 0.037 |
Ames | 0.033 |
ROA | 0.02 |
SkinSen | 0.371 |
Carcinogencity | 0.709 |
EI | 0.787 |
Respiratory | 0.106 |
NR-Aromatase | 0.019 |
Antiviral | No |
Prediction | 0.655128 |