Chemoinformaics analysis of 2-[[3,4-DIHYDROXY-2,5-BIS(3-METHYLBUT-2-ENYL)PHENYL]METHYLIDENE]-4,6-DIHYDROXY-1-BENZOFURAN-3-ONE
Molecular Weight | 422.477 | nRot | 5 |
Heavy Atom Molecular Weight | 396.269 | nRig | 8 |
Exact Molecular Weight | 422.173 | nRing | 3 |
Solubility: LogS | -3.781 | nHRing | 1 |
Solubility: LogP | 3.868 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 57 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 31 | No. of Aromatic Carbocycles | 2 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 26 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 25 | 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 | 63.8986 |
nHD | 4 | BPOL | 28.6874 |
QED | 0.541 |
Synth | 1.756 |
Natural Product Likeliness | 0.648 |
NR-PPAR-gamma | 0.002 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.019 |
Pgp-sub | 0.002 |
HIA | 0.003 |
CACO-2 | -4.302 |
MDCK | 0.0000363 |
BBB | 0.14 |
PPB | 0.914959 |
VDSS | 2.159 |
FU | 0.093223 |
CYP1A2-inh | 0.986 |
CYP1A2-sub | 0.177 |
CYP2c19-inh | 0.899 |
CYP2c19-sub | 0.144 |
CYP2c9-inh | 0.43 |
CYP2c9-sub | 0.346 |
CYP2d6-inh | 0.083 |
CYP2d6-sub | 0.135 |
CYP3a4-inh | 0.039 |
CYP3a4-sub | 0.195 |
CL | 14.871 |
T12 | 0.785 |
hERG | 0.02 |
Ames | 0.008 |
ROA | 0.012 |
SkinSen | 0.77 |
Carcinogencity | 0.177 |
EI | 0.989 |
Respiratory | 0.172 |
NR-Aromatase | 0.011 |
Antiviral | Yes |
Prediction | 0.806216 |