Chemoinformaics analysis of 1’-acetoxyeugenol Acetate
Molecular Weight | 264.277 | nRot | 5 |
Heavy Atom Molecular Weight | 248.149 | nRig | 9 |
Exact Molecular Weight | 264.1 | nRing | 1 |
Solubility: LogS | -2.629 | nHRing | 0 |
Solubility: LogP | 1.719 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 35 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 19 | No. of Aromatic Carbocycles | 1 |
nHetero | 5 | 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 | 14 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 5 | No. of Arom Bond | 6 |
nHA | 5 | APOL | 38.0587 |
nHD | 0 | BPOL | 22.9953 |
QED | 0.464 |
Synth | 2.812 |
Natural Product Likeliness | 1.111 |
NR-PPAR-gamma | 0.019 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.211 |
Pgp-sub | 0.001 |
HIA | 0.009 |
CACO-2 | -4.575 |
MDCK | 0.0000296 |
BBB | 0.994 |
PPB | 0.684519 |
VDSS | 0.522 |
FU | 0.443545 |
CYP1A2-inh | 0.212 |
CYP1A2-sub | 0.21 |
CYP2c19-inh | 0.438 |
CYP2c19-sub | 0.647 |
CYP2c9-inh | 0.275 |
CYP2c9-sub | 0.835 |
CYP2d6-inh | 0.012 |
CYP2d6-sub | 0.607 |
CYP3a4-inh | 0.286 |
CYP3a4-sub | 0.508 |
CL | 2.684 |
T12 | 0.684 |
hERG | 0.006 |
Ames | 0.504 |
ROA | 0.362 |
SkinSen | 0.103 |
Carcinogencity | 0.605 |
EI | 0.077 |
Respiratory | 0.938 |
NR-Aromatase | 0.018 |
Antiviral | Yes |
Prediction | 0.797982 |