Chemoinformaics analysis of Myrtillin
Molecular Weight | 500.84 | nRot | 4 |
Heavy Atom Molecular Weight | 479.672 | nRig | 23 |
Exact Molecular Weight | 500.072 | nRing | 4 |
Solubility: LogS | -2.74 | nHRing | 2 |
Solubility: LogP | 0.216 | No. of Aliphatic Rings | 1 |
Acid Count | 1 | No. of Aromatic Rings | 3 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 55 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 34 | No. of Aromatic Carbocycles | 2 |
nHetero | 13 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 21 | 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 | 11 | APOL | 60.8767 |
nHD | 9 | BPOL | 26.2753 |
QED | 0.185 |
Synth | 4.367 |
Natural Product Likeliness | 2.083 |
NR-PPAR-gamma | 0.758 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.008 |
Pgp-sub | 0.746 |
HIA | 0.699 |
CACO-2 | -6.517 |
MDCK | 0.0000056 |
BBB | 0.014 |
PPB | 0.887255 |
VDSS | 0.708 |
FU | 0.164251 |
CYP1A2-inh | 0.175 |
CYP1A2-sub | 0.04 |
CYP2c19-inh | 0.013 |
CYP2c19-sub | 0.048 |
CYP2c9-inh | 0.006 |
CYP2c9-sub | 0.089 |
CYP2d6-inh | 0.01 |
CYP2d6-sub | 0.163 |
CYP3a4-inh | 0.01 |
CYP3a4-sub | 0.007 |
CL | 7.341 |
T12 | 0.942 |
hERG | 0.267 |
Ames | 0.689 |
ROA | 0.012 |
SkinSen | 0.941 |
Carcinogencity | 0.035 |
EI | 0.793 |
Respiratory | 0.04 |
NR-Aromatase | 0.844 |
Antiviral | Yes |
Prediction | 0.618227 |