Chemoinformaics analysis of 4-Allyl-1,2-diacetoxybenzene
Molecular Weight | 234.251 | nRot | 4 |
Heavy Atom Molecular Weight | 220.139 | nRig | 9 |
Exact Molecular Weight | 234.089 | nRing | 1 |
Solubility: LogS | -3.123 | nHRing | 0 |
Solubility: LogP | 2.106 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 31 | 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 | 14 | 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 | 34.2531 |
nHD | 0 | BPOL | 19.2529 |
QED | 0.455 |
Synth | 2.157 |
Natural Product Likeliness | 0.591 |
NR-PPAR-gamma | 0.013 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.014 |
Pgp-sub | 0 |
HIA | 0.013 |
CACO-2 | -4.574 |
MDCK | 0.0000297 |
BBB | 0.931 |
PPB | 0.76261 |
VDSS | 0.375 |
FU | 0.377548 |
CYP1A2-inh | 0.919 |
CYP1A2-sub | 0.077 |
CYP2c19-inh | 0.781 |
CYP2c19-sub | 0.17 |
CYP2c9-inh | 0.479 |
CYP2c9-sub | 0.806 |
CYP2d6-inh | 0.015 |
CYP2d6-sub | 0.66 |
CYP3a4-inh | 0.327 |
CYP3a4-sub | 0.257 |
CL | 3.092 |
T12 | 0.848 |
hERG | 0.002 |
Ames | 0.025 |
ROA | 0.038 |
SkinSen | 0.958 |
Carcinogencity | 0.763 |
EI | 0.961 |
Respiratory | 0.38 |
NR-Aromatase | 0.011 |
Antiviral | Yes |
Prediction | 0.718281 |