Chemoinformaics analysis of 2-(3,4-dihydroxyphenyl)-8-[1-(3,4-dihydroxyphenyl)-2-hydroxy-3-(2,4,6-trihydroxyphenyl)propyl]-3,4-dihydro-2H-1-benzopyran-3,5,7-triol
Molecular Weight | 580.542 | nRot | 6 |
Heavy Atom Molecular Weight | 552.318 | nRig | 29 |
Exact Molecular Weight | 580.158 | nRing | 5 |
Solubility: LogS | -3.462 | nHRing | 1 |
Solubility: LogP | 1.784 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 4 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 70 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 42 | No. of Aromatic Carbocycles | 4 |
nHetero | 12 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 28 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 30 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 24 |
No. of Oxygen atom | 12 | No. of Arom Bond | 24 |
nHA | 12 | APOL | 78.3942 |
nHD | 11 | BPOL | 29.8258 |
QED | 0.148 |
Synth | 4.518 |
Natural Product Likeliness | 1.655 |
NR-PPAR-gamma | 0.855 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.074 |
Pgp-sub | 0 |
HIA | 0.987 |
CACO-2 | -6.789 |
MDCK | 0.00000399 |
BBB | 0.008 |
PPB | 0.866828 |
VDSS | 0.437 |
FU | 0.101247 |
CYP1A2-inh | 0.041 |
CYP1A2-sub | 0.3 |
CYP2c19-inh | 0.019 |
CYP2c19-sub | 0.039 |
CYP2c9-inh | 0.401 |
CYP2c9-sub | 0.696 |
CYP2d6-inh | 0.001 |
CYP2d6-sub | 0.227 |
CYP3a4-inh | 0.055 |
CYP3a4-sub | 0.247 |
CL | 17.274 |
T12 | 0.757 |
hERG | 0.028 |
Ames | 0.138 |
ROA | 0.186 |
SkinSen | 0.97 |
Carcinogencity | 0.016 |
EI | 0.912 |
Respiratory | 0.018 |
NR-Aromatase | 0.72 |
Antiviral | Yes |
Prediction | 0.780731 |