Chemoinformaics analysis of myricetrin
Molecular Weight | 464.379 | nRot | 3 |
Heavy Atom Molecular Weight | 444.219 | nRig | 24 |
Exact Molecular Weight | 464.095 | nRing | 4 |
Solubility: LogS | -4.243 | nHRing | 2 |
Solubility: LogP | 1.137 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 53 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 33 | No. of Aromatic Carbocycles | 2 |
nHetero | 12 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 20 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 21 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 16 |
No. of Oxygen atom | 12 | No. of Arom Bond | 17 |
nHA | 12 | APOL | 58.0299 |
nHD | 8 | BPOL | 26.1401 |
QED | 0.244 |
Synth | 4.149 |
Natural Product Likeliness | 2.192 |
NR-PPAR-gamma | 0.873 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.027 |
Pgp-sub | 0.978 |
HIA | 0.582 |
CACO-2 | -6.36 |
MDCK | 0.00000763 |
BBB | 0.008 |
PPB | 0.896162 |
VDSS | 0.876 |
FU | 0.148645 |
CYP1A2-inh | 0.33 |
CYP1A2-sub | 0.073 |
CYP2c19-inh | 0.024 |
CYP2c19-sub | 0.046 |
CYP2c9-inh | 0.222 |
CYP2c9-sub | 0.261 |
CYP2d6-inh | 0.086 |
CYP2d6-sub | 0.149 |
CYP3a4-inh | 0.089 |
CYP3a4-sub | 0.007 |
CL | 5.033 |
T12 | 0.894 |
hERG | 0.036 |
Ames | 0.738 |
ROA | 0.059 |
SkinSen | 0.943 |
Carcinogencity | 0.022 |
EI | 0.848 |
Respiratory | 0.073 |
NR-Aromatase | 0.835 |
Antiviral | Yes |
Prediction | 0.823815 |