Chemoinformaics analysis of [(2r,3r,4s,5r,6r)-2,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxybenzoyl)oxyoxan-4-yl] 3,4,5-trihydroxybenzoate
Molecular Weight | 484.366 | nRot | 5 |
Heavy Atom Molecular Weight | 464.206 | nRig | 20 |
Exact Molecular Weight | 484.085 | nRing | 3 |
Solubility: LogS | -1.409 | nHRing | 1 |
Solubility: LogP | -0.063 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 54 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 34 | No. of Aromatic Carbocycles | 2 |
nHetero | 14 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 20 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 20 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 14 | No. of Arom Bond | 12 |
nHA | 14 | APOL | 57.9639 |
nHD | 9 | BPOL | 27.0081 |
QED | 0.178 |
Synth | 4.102 |
Natural Product Likeliness | 1.392 |
NR-PPAR-gamma | 0.083 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.009 |
Pgp-sub | 0.056 |
HIA | 0.961 |
CACO-2 | -6.743 |
MDCK | 0.0000167 |
BBB | 0.043 |
PPB | 0.891986 |
VDSS | 0.555 |
FU | 0.130422 |
CYP1A2-inh | 0.309 |
CYP1A2-sub | 0.013 |
CYP2c19-inh | 0.015 |
CYP2c19-sub | 0.035 |
CYP2c9-inh | 0.105 |
CYP2c9-sub | 0.055 |
CYP2d6-inh | 0.019 |
CYP2d6-sub | 0.114 |
CYP3a4-inh | 0.048 |
CYP3a4-sub | 0.007 |
CL | 9.852 |
T12 | 0.961 |
hERG | 0.097 |
Ames | 0.125 |
ROA | 0.002 |
SkinSen | 0.941 |
Carcinogencity | 0.015 |
EI | 0.622 |
Respiratory | 0.016 |
NR-Aromatase | 0.48 |
Antiviral | Yes |
Prediction | 0.624184 |