Chemoinformaics analysis of LIMONIN 17-BETA-D-GLUCOPYRANOSIDE
Molecular Weight | 650.674 | nRot | 6 |
Heavy Atom Molecular Weight | 608.338 | nRig | 37 |
Exact Molecular Weight | 650.257 | nRing | 7 |
Solubility: LogS | -3.186 | nHRing | 5 |
Solubility: LogP | 0.766 | No. of Aliphatic Rings | 6 |
Acid Count | 1 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 88 | No. of Aliphatic Hetero Cycles | 4 |
No. of Heavy Atom | 46 | No. of Aromatic Carbocycles | 0 |
nHetero | 14 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 42 | No. of Saturated Hetero Cycles | 4 |
No. of Carbon atom | 32 | No. of Saturated Rings | 6 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 5 |
No. of Oxygen atom | 14 | No. of Arom Bond | 5 |
nHA | 13 | APOL | 92.6733 |
nHD | 5 | BPOL | 55.1547 |
QED | 0.209 |
Synth | 6.677 |
Natural Product Likeliness | 2.921 |
NR-PPAR-gamma | 0.846 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.042 |
Pgp-sub | 0.904 |
HIA | 0.951 |
CACO-2 | -5.878 |
MDCK | 0.000167795 |
BBB | 0.113 |
PPB | 0.548929 |
VDSS | 0.362 |
FU | 0.372965 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.091 |
CYP2c19-inh | 0.005 |
CYP2c19-sub | 0.359 |
CYP2c9-inh | 0.001 |
CYP2c9-sub | 0.048 |
CYP2d6-inh | 0.009 |
CYP2d6-sub | 0.1 |
CYP3a4-inh | 0.034 |
CYP3a4-sub | 0.045 |
CL | 2.446 |
T12 | 0.206 |
hERG | 0.002 |
Ames | 0.228 |
ROA | 0.993 |
SkinSen | 0.007 |
Carcinogencity | 0.848 |
EI | 0.006 |
Respiratory | 0.972 |
NR-Aromatase | 0.622 |
Antiviral | Yes |
Prediction | 0.921119 |