Chemoinformaics analysis of [(2R,3S,4R,5R,6S)-4,5-DIHYDROXY-3,6-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 | 24 |
Exact Molecular Weight | 636.096 | nRing | 4 |
Solubility: LogS | -2.843 | nHRing | 1 |
Solubility: LogP | 1.799 | 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 | 0.846 |
Synth | 3.704 |
Natural Product Likeliness | 1.765 |
NR-PPAR-gamma | 0.01 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.001 |
Pgp-sub | 0.836 |
HIA | 0.003 |
CACO-2 | -4.861 |
MDCK | 0.0000202 |
BBB | 0.882 |
PPB | 0.845766 |
VDSS | 2.516 |
FU | 0.108396 |
CYP1A2-inh | 0.429 |
CYP1A2-sub | 0.676 |
CYP2c19-inh | 0.158 |
CYP2c19-sub | 0.887 |
CYP2c9-inh | 0.013 |
CYP2c9-sub | 0.823 |
CYP2d6-inh | 0.645 |
CYP2d6-sub | 0.853 |
CYP3a4-inh | 0.558 |
CYP3a4-sub | 0.741 |
CL | 4.701 |
T12 | 0.112 |
hERG | 0.191 |
Ames | 0.812 |
ROA | 0.575 |
SkinSen | 0.12 |
Carcinogencity | 0.135 |
EI | 0.009 |
Respiratory | 0.767 |
NR-Aromatase | 0.042 |
Antiviral | Yes |
Prediction | 0.737167 |