Chemoinformaics analysis of (+)-Lyoniresinol-2?-O-?-L-arabinopyranoside
Molecular Weight | 582.599 | nRot | 10 |
Heavy Atom Molecular Weight | 544.295 | nRig | 23 |
Exact Molecular Weight | 582.231 | nRing | 4 |
Solubility: LogS | -2.46 | nHRing | 1 |
Solubility: LogP | 0.714 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 79 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 41 | No. of Aromatic Carbocycles | 2 |
nHetero | 13 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 38 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 28 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 13 | No. of Arom Bond | 12 |
nHA | 13 | APOL | 82.5241 |
nHD | 7 | BPOL | 48.5379 |
QED | 0.196 |
Synth | 4.6 |
Natural Product Likeliness | 1.963 |
NR-PPAR-gamma | 0.478 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.023 |
Pgp-sub | 0.998 |
HIA | 0.62 |
CACO-2 | -6.457 |
MDCK | 0.0000145 |
BBB | 0.135 |
PPB | 0.82882 |
VDSS | 0.379 |
FU | 0.261468 |
CYP1A2-inh | 0.008 |
CYP1A2-sub | 0.745 |
CYP2c19-inh | 0.004 |
CYP2c19-sub | 0.887 |
CYP2c9-inh | 0.003 |
CYP2c9-sub | 0.296 |
CYP2d6-inh | 0.001 |
CYP2d6-sub | 0.221 |
CYP3a4-inh | 0.052 |
CYP3a4-sub | 0.663 |
CL | 5.068 |
T12 | 0.797 |
hERG | 0.382 |
Ames | 0.071 |
ROA | 0.058 |
SkinSen | 0.481 |
Carcinogencity | 0.016 |
EI | 0.021 |
Respiratory | 0.128 |
NR-Aromatase | 0.807 |
Antiviral | Yes |
Prediction | 0.88287 |