Chemoinformaics analysis of 1-Allyl-2,3,4,5-Tetramethoxybenzene
Molecular Weight | 238.283 | nRot | 6 |
Heavy Atom Molecular Weight | 220.139 | nRig | 7 |
Exact Molecular Weight | 238.121 | nRing | 1 |
Solubility: LogS | -2.542 | nHRing | 0 |
Solubility: LogP | 2.323 | 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 | 17 | No. of Aromatic Carbocycles | 1 |
nHetero | 4 | 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 | 13 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 4 | No. of Arom Bond | 6 |
nHA | 4 | APOL | 36.9203 |
nHD | 0 | BPOL | 25.0017 |
QED | 0.713 |
Synth | 2.178 |
Natural Product Likeliness | 0.597 |
NR-PPAR-gamma | 0.01 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.099 |
Pgp-sub | 0 |
HIA | 0.004 |
CACO-2 | -4.482 |
MDCK | 0.0000194 |
BBB | 0.544 |
PPB | 0.806435 |
VDSS | 0.846 |
FU | 0.128217 |
CYP1A2-inh | 0.775 |
CYP1A2-sub | 0.973 |
CYP2c19-inh | 0.481 |
CYP2c19-sub | 0.923 |
CYP2c9-inh | 0.047 |
CYP2c9-sub | 0.87 |
CYP2d6-inh | 0.035 |
CYP2d6-sub | 0.916 |
CYP3a4-inh | 0.269 |
CYP3a4-sub | 0.706 |
CL | 7.686 |
T12 | 0.717 |
hERG | 0.091 |
Ames | 0.06 |
ROA | 0.097 |
SkinSen | 0.874 |
Carcinogencity | 0.391 |
EI | 0.731 |
Respiratory | 0.051 |
NR-Aromatase | 0.593 |
Antiviral | Yes |
Prediction | 0.752588 |