Chemoinformaics analysis of [(2R,3S,4S,5R,6R)-4,6-DIHYDROXY-3,5-BIS[(3,4,5-TRIHYDROXYBENZOYL)OXY]OXAN-2-YL]METHYL 3,4,5-TRIHYDROXYBENZOATE
Molecular Weight | 636.471 | nRot | 7 |
Heavy Atom Molecular Weight | 612.279 | nRig | 17 |
Exact Molecular Weight | 636.096 | nRing | 4 |
Solubility: LogS | -3.541 | nHRing | 1 |
Solubility: LogP | 2.208 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 69 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 45 | No. of Aromatic Carbocycles | 3 |
nHetero | 18 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 27 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 18 |
No. of Oxygen atom | 18 | No. of Arom Bond | 18 |
nHA | 18 | APOL | 75.529 |
nHD | 11 | BPOL | 33.625 |
QED | 0.773 |
Synth | 2.911 |
Natural Product Likeliness | 0.732 |
NR-PPAR-gamma | 0.796 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.022 |
Pgp-sub | 0.249 |
HIA | 0.011 |
CACO-2 | -4.649 |
MDCK | 0.0000128 |
BBB | 0.024 |
PPB | 0.95242 |
VDSS | 0.872 |
FU | 0.0437392 |
CYP1A2-inh | 0.42 |
CYP1A2-sub | 0.77 |
CYP2c19-inh | 0.251 |
CYP2c19-sub | 0.483 |
CYP2c9-inh | 0.447 |
CYP2c9-sub | 0.893 |
CYP2d6-inh | 0.565 |
CYP2d6-sub | 0.888 |
CYP3a4-inh | 0.535 |
CYP3a4-sub | 0.567 |
CL | 6.836 |
T12 | 0.694 |
hERG | 0.208 |
Ames | 0.544 |
ROA | 0.25 |
SkinSen | 0.92 |
Carcinogencity | 0.071 |
EI | 0.487 |
Respiratory | 0.928 |
NR-Aromatase | 0.921 |
Antiviral | Yes |
Prediction | 0.737167 |