Chemoinformaics analysis of 3-(3,4-DIHYDROXYPHENYL)-5,7-DIHYDROXYCHROMEN-4-ONE
Molecular Weight | 286.239 | nRot | 1 |
Heavy Atom Molecular Weight | 276.159 | nRig | 13 |
Exact Molecular Weight | 286.048 | nRing | 3 |
Solubility: LogS | -3.784 | nHRing | 1 |
Solubility: LogP | 3.673 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 31 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 21 | No. of Aromatic Carbocycles | 2 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 10 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 15 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 16 |
No. of Oxygen atom | 6 | No. of Arom Bond | 17 |
nHA | 6 | APOL | 36.5299 |
nHD | 4 | BPOL | 12.6361 |
QED | 0.648 |
Synth | 5.416 |
Natural Product Likeliness | 3.353 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.002 |
Pgp-sub | 0.001 |
HIA | 0.004 |
CACO-2 | -4.669 |
MDCK | 0.0000305 |
BBB | 0.838 |
PPB | 0.888432 |
VDSS | 1.214 |
FU | 0.131004 |
CYP1A2-inh | 0.087 |
CYP1A2-sub | 0.351 |
CYP2c19-inh | 0.085 |
CYP2c19-sub | 0.893 |
CYP2c9-inh | 0.219 |
CYP2c9-sub | 0.684 |
CYP2d6-inh | 0.018 |
CYP2d6-sub | 0.834 |
CYP3a4-inh | 0.102 |
CYP3a4-sub | 0.232 |
CL | 15.103 |
T12 | 0.127 |
hERG | 0.011 |
Ames | 0.007 |
ROA | 0.097 |
SkinSen | 0.245 |
Carcinogencity | 0.025 |
EI | 0.838 |
Respiratory | 0.892 |
NR-Aromatase | 0.01 |
Antiviral | Yes |
Prediction | 0.749732 |