Chemoinformaics analysis of Arctigenin-4-Beta-D-Glucopyranoside
Molecular Weight | 534.558 | nRot | 10 |
Heavy Atom Molecular Weight | 500.286 | nRig | 24 |
Exact Molecular Weight | 534.21 | nRing | 4 |
Solubility: LogS | -3.366 | nHRing | 2 |
Solubility: LogP | 1.015 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 72 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 38 | No. of Aromatic Carbocycles | 2 |
nHetero | 11 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 34 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 27 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 11 | No. of Arom Bond | 12 |
nHA | 11 | APOL | 76.583 |
nHD | 4 | BPOL | 45.393 |
QED | 0.315 |
Synth | 4.108 |
Natural Product Likeliness | 1.664 |
NR-PPAR-gamma | 0.004 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.135 |
Pgp-sub | 0.177 |
HIA | 0.098 |
CACO-2 | -5.484 |
MDCK | 0.0000688 |
BBB | 0.352 |
PPB | 0.725913 |
VDSS | 0.362 |
FU | 0.161853 |
CYP1A2-inh | 0.013 |
CYP1A2-sub | 0.364 |
CYP2c19-inh | 0.026 |
CYP2c19-sub | 0.861 |
CYP2c9-inh | 0.003 |
CYP2c9-sub | 0.333 |
CYP2d6-inh | 0.017 |
CYP2d6-sub | 0.886 |
CYP3a4-inh | 0.279 |
CYP3a4-sub | 0.437 |
CL | 8.01 |
T12 | 0.573 |
hERG | 0.21 |
Ames | 0.138 |
ROA | 0.023 |
SkinSen | 0.056 |
Carcinogencity | 0.493 |
EI | 0.007 |
Respiratory | 0.017 |
NR-Aromatase | 0.722 |
Antiviral | Yes |
Prediction | 0.949093 |