Chemoinformaics analysis of (E)-3-(1,3-BENZODIOXOL-5-YL)-1-(2,4-DIHYDROXY-5-METHOXYPHENYL)PROP-2-EN-1-ONE
Molecular Weight | 314.293 | nRot | 4 |
Heavy Atom Molecular Weight | 300.181 | nRig | 18 |
Exact Molecular Weight | 314.079 | nRing | 3 |
Solubility: LogS | -3.988 | nHRing | 1 |
Solubility: LogP | 3.093 | No. of Aliphatic Rings | 1 |
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 | 1 |
No. of Heavy Atom | 23 | No. of Aromatic Carbocycles | 2 |
nHetero | 6 | 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 | 17 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 6 | No. of Arom Bond | 12 |
nHA | 6 | APOL | 42.5371 |
nHD | 2 | BPOL | 20.1209 |
QED | 0.667 |
Synth | 2.298 |
Natural Product Likeliness | 0.691 |
NR-PPAR-gamma | 0.032 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.015 |
Pgp-sub | 0.002 |
HIA | 0.004 |
CACO-2 | -4.872 |
MDCK | 0.00002 |
BBB | 0.114 |
PPB | 1.00552 |
VDSS | 0.492 |
FU | 0.0113149 |
CYP1A2-inh | 0.979 |
CYP1A2-sub | 0.504 |
CYP2c19-inh | 0.927 |
CYP2c19-sub | 0.068 |
CYP2c9-inh | 0.741 |
CYP2c9-sub | 0.839 |
CYP2d6-inh | 0.943 |
CYP2d6-sub | 0.896 |
CYP3a4-inh | 0.875 |
CYP3a4-sub | 0.214 |
CL | 16.144 |
T12 | 0.781 |
hERG | 0.063 |
Ames | 0.844 |
ROA | 0.611 |
SkinSen | 0.933 |
Carcinogencity | 0.894 |
EI | 0.898 |
Respiratory | 0.805 |
NR-Aromatase | 0.543 |
Antiviral | Yes |
Prediction | 0.630356 |