Chemoinformaics analysis of inulin
Molecular Weight | 203.241 | nRot | 4 |
Heavy Atom Molecular Weight | 190.137 | nRig | 11 |
Exact Molecular Weight | 203.095 | nRing | 2 |
Solubility: LogS | -3.12 | nHRing | 1 |
Solubility: LogP | 2.287 | No. of Aliphatic Rings | 0 |
Acid Count | 1 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 28 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 15 | No. of Aromatic Carbocycles | 1 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 13 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 12 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 9 |
No. of Oxygen atom | 2 | No. of Arom Bond | 10 |
nHA | 1 | APOL | 31.4123 |
nHD | 2 | BPOL | 14.4797 |
QED | 0.785 |
Synth | 2.319 |
Natural Product Likeliness | -0.901 |
NR-PPAR-gamma | 0.007 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.001 |
Pgp-sub | 0.001 |
HIA | 0.007 |
CACO-2 | -4.873 |
MDCK | 0.0000193 |
BBB | 0.779 |
PPB | 0.775997 |
VDSS | 1.217 |
FU | 0.190489 |
CYP1A2-inh | 0.991 |
CYP1A2-sub | 0.698 |
CYP2c19-inh | 0.973 |
CYP2c19-sub | 0.366 |
CYP2c9-inh | 0.795 |
CYP2c9-sub | 0.927 |
CYP2d6-inh | 0.852 |
CYP2d6-sub | 0.898 |
CYP3a4-inh | 0.754 |
CYP3a4-sub | 0.141 |
CL | 9.13 |
T12 | 0.904 |
hERG | 0.024 |
Ames | 0.326 |
ROA | 0.961 |
SkinSen | 0.737 |
Carcinogencity | 0.169 |
EI | 0.352 |
Respiratory | 0.817 |
NR-Aromatase | 0.945 |
Antiviral | No |
Prediction | 0.670138 |