Chemoinformaics analysis of Flavonols
Molecular Weight | 238.242 | nRot | 1 |
Heavy Atom Molecular Weight | 228.162 | nRig | 18 |
Exact Molecular Weight | 238.063 | nRing | 3 |
Solubility: LogS | -3.781 | nHRing | 1 |
Solubility: LogP | 3.566 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 28 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 18 | No. of Aromatic Carbocycles | 2 |
nHetero | 3 | 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 | 3 | No. of Arom Bond | 17 |
nHA | 3 | APOL | 34.1239 |
nHD | 1 | BPOL | 12.6361 |
QED | 0.708 |
Synth | 1.806 |
Natural Product Likeliness | 0.641 |
NR-PPAR-gamma | 0.956 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.992 |
Pgp-sub | 0.002 |
HIA | 0.005 |
CACO-2 | -4.835 |
MDCK | 0.0000174 |
BBB | 0.084 |
PPB | 0.976976 |
VDSS | 0.425 |
FU | 0.0165131 |
CYP1A2-inh | 0.974 |
CYP1A2-sub | 0.209 |
CYP2c19-inh | 0.765 |
CYP2c19-sub | 0.07 |
CYP2c9-inh | 0.637 |
CYP2c9-sub | 0.807 |
CYP2d6-inh | 0.091 |
CYP2d6-sub | 0.27 |
CYP3a4-inh | 0.064 |
CYP3a4-sub | 0.163 |
CL | 1.746 |
T12 | 0.44 |
hERG | 0.008 |
Ames | 0.494 |
ROA | 0.156 |
SkinSen | 0.186 |
Carcinogencity | 0.43 |
EI | 0.899 |
Respiratory | 0.213 |
NR-Aromatase | 0.909 |
Antiviral | Yes |
Prediction | 0.744795 |