Chemoinformaics analysis of MYRICETIN-3-O-BETA-D-GLUCURONIDE
Molecular Weight | 494.361 | nRot | 4 |
Heavy Atom Molecular Weight | 476.217 | nRig | 25 |
Exact Molecular Weight | 494.07 | nRing | 4 |
Solubility: LogS | -3.959 | nHRing | 2 |
Solubility: LogP | 0.171 | No. of Aliphatic Rings | 1 |
Acid Count | 1 | 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 | 35 | No. of Aromatic Carbocycles | 2 |
nHetero | 14 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 18 | 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 | 14 | No. of Arom Bond | 17 |
nHA | 13 | APOL | 58.3003 |
nHD | 9 | BPOL | 25.0017 |
QED | 0.203 |
Synth | 4.209 |
Natural Product Likeliness | 1.99 |
NR-PPAR-gamma | 0.899 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.192 |
HIA | 0.751 |
CACO-2 | -6.609 |
MDCK | 0.0000114 |
BBB | 0.019 |
PPB | 0.85746 |
VDSS | 0.781 |
FU | 0.171045 |
CYP1A2-inh | 0.038 |
CYP1A2-sub | 0.02 |
CYP2c19-inh | 0.017 |
CYP2c19-sub | 0.034 |
CYP2c9-inh | 0.024 |
CYP2c9-sub | 0.114 |
CYP2d6-inh | 0.005 |
CYP2d6-sub | 0.114 |
CYP3a4-inh | 0.025 |
CYP3a4-sub | 0.001 |
CL | 2.081 |
T12 | 0.952 |
hERG | 0.012 |
Ames | 0.301 |
ROA | 0.038 |
SkinSen | 0.252 |
Carcinogencity | 0.026 |
EI | 0.038 |
Respiratory | 0.026 |
NR-Aromatase | 0.634 |
Antiviral | Yes |
Prediction | 0.664883 |