Chemoinformaics analysis of Ixoside
Molecular Weight | 388.325 | nRot | 5 |
Heavy Atom Molecular Weight | 368.165 | nRig | 18 |
Exact Molecular Weight | 388.101 | nRing | 3 |
Solubility: LogS | -0.799 | nHRing | 2 |
Solubility: LogP | -0.633 | No. of Aliphatic Rings | 3 |
Acid Count | 2 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 47 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 27 | No. of Aromatic Carbocycles | 0 |
nHetero | 11 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 20 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 16 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 11 | No. of Arom Bond | 0 |
nHA | 9 | APOL | 48.8779 |
nHD | 6 | BPOL | 27.0081 |
QED | 0.3 |
Synth | 4.638 |
Natural Product Likeliness | 2.557 |
NR-PPAR-gamma | 0.001 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.039 |
HIA | 0.953 |
CACO-2 | -6.246 |
MDCK | 0.0000769 |
BBB | 0.211 |
PPB | 0.243664 |
VDSS | 0.265 |
FU | 0.560764 |
CYP1A2-inh | 0.016 |
CYP1A2-sub | 0.016 |
CYP2c19-inh | 0.025 |
CYP2c19-sub | 0.039 |
CYP2c9-inh | 0.01 |
CYP2c9-sub | 0.036 |
CYP2d6-inh | 0.033 |
CYP2d6-sub | 0.086 |
CYP3a4-inh | 0.013 |
CYP3a4-sub | 0.018 |
CL | 1.596 |
T12 | 0.915 |
hERG | 0.024 |
Ames | 0.047 |
ROA | 0.021 |
SkinSen | 0.403 |
Carcinogencity | 0.93 |
EI | 0.153 |
Respiratory | 0.837 |
NR-Aromatase | 0.003 |
Antiviral | Yes |
Prediction | 0.668854 |