Chemoinformaics analysis of Malvidin-3-O-Alpha-L-Galactoside
Molecular Weight | 528.894 | nRot | 6 |
Heavy Atom Molecular Weight | 503.694 | nRig | 23 |
Exact Molecular Weight | 528.103 | nRing | 4 |
Solubility: LogS | -2.984 | nHRing | 2 |
Solubility: LogP | 0.477 | No. of Aliphatic Rings | 1 |
Acid Count | 1 | No. of Aromatic Rings | 3 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 61 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 36 | No. of Aromatic Carbocycles | 2 |
nHetero | 13 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 25 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 23 | 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 | 66.8838 |
nHD | 7 | BPOL | 33.7602 |
QED | 0.238 |
Synth | 4.237 |
Natural Product Likeliness | 1.886 |
NR-PPAR-gamma | 0.945 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.007 |
Pgp-sub | 0.973 |
HIA | 0.851 |
CACO-2 | -6.32 |
MDCK | 0.0000235 |
BBB | 0.198 |
PPB | 0.789884 |
VDSS | 0.959 |
FU | 0.273763 |
CYP1A2-inh | 0.035 |
CYP1A2-sub | 0.143 |
CYP2c19-inh | 0.007 |
CYP2c19-sub | 0.081 |
CYP2c9-inh | 0.001 |
CYP2c9-sub | 0.218 |
CYP2d6-inh | 0.015 |
CYP2d6-sub | 0.23 |
CYP3a4-inh | 0.005 |
CYP3a4-sub | 0.018 |
CL | 10.309 |
T12 | 0.877 |
hERG | 0.035 |
Ames | 0.665 |
ROA | 0.044 |
SkinSen | 0.071 |
Carcinogencity | 0.033 |
EI | 0.011 |
Respiratory | 0.071 |
NR-Aromatase | 0.892 |
Antiviral | Yes |
Prediction | 0.814937 |