Chemoinformaics analysis of Ixoroside
Molecular Weight | 360.359 | nRot | 4 |
Heavy Atom Molecular Weight | 336.167 | nRig | 17 |
Exact Molecular Weight | 360.142 | nRing | 3 |
Solubility: LogS | -1.065 | nHRing | 2 |
Solubility: LogP | -0.619 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 49 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 25 | No. of Aromatic Carbocycles | 0 |
nHetero | 9 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 16 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 9 | No. of Arom Bond | 0 |
nHA | 9 | APOL | 49.941 |
nHD | 5 | BPOL | 30.153 |
QED | 0.36 |
Synth | 4.839 |
Natural Product Likeliness | 3.139 |
NR-PPAR-gamma | 0.002 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.002 |
Pgp-sub | 0.12 |
HIA | 0.83 |
CACO-2 | -5.732 |
MDCK | 0.000122029 |
BBB | 0.257 |
PPB | 0.264373 |
VDSS | 0.36 |
FU | 0.658913 |
CYP1A2-inh | 0.013 |
CYP1A2-sub | 0.122 |
CYP2c19-inh | 0.014 |
CYP2c19-sub | 0.242 |
CYP2c9-inh | 0.002 |
CYP2c9-sub | 0.046 |
CYP2d6-inh | 0.003 |
CYP2d6-sub | 0.085 |
CYP3a4-inh | 0.011 |
CYP3a4-sub | 0.08 |
CL | 1.341 |
T12 | 0.82 |
hERG | 0.032 |
Ames | 0.239 |
ROA | 0.06 |
SkinSen | 0.357 |
Carcinogencity | 0.959 |
EI | 0.302 |
Respiratory | 0.979 |
NR-Aromatase | 0.008 |
Antiviral | Yes |
Prediction | 0.807164 |