Chemoinformaics analysis of rhamnogalacturonan
Molecular Weight | 339.273 | nRot | 3 |
Heavy Atom Molecular Weight | 320.121 | nRig | 13 |
Exact Molecular Weight | 339.093 | nRing | 2 |
Solubility: LogS | -0.382 | nHRing | 2 |
Solubility: LogP | -2.115 | No. of Aliphatic Rings | 2 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 42 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 23 | No. of Aromatic Carbocycles | 0 |
nHetero | 11 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 19 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 12 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 11 | No. of Arom Bond | 0 |
nHA | 11 | APOL | 41.5311 |
nHD | 6 | BPOL | 26.0049 |
QED | 0.263 |
Synth | 4.385 |
Natural Product Likeliness | 2.177 |
NR-PPAR-gamma | 0.005 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.001 |
Pgp-sub | 0.995 |
HIA | 0.961 |
CACO-2 | -6.677 |
MDCK | 0.000158754 |
BBB | 0.291 |
PPB | 0.170862 |
VDSS | 0.334 |
FU | 0.705549 |
CYP1A2-inh | 0.007 |
CYP1A2-sub | 0.028 |
CYP2c19-inh | 0.035 |
CYP2c19-sub | 0.052 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.073 |
CYP2d6-inh | 0.02 |
CYP2d6-sub | 0.091 |
CYP3a4-inh | 0.008 |
CYP3a4-sub | 0 |
CL | 1.179 |
T12 | 0.819 |
hERG | 0.034 |
Ames | 0.132 |
ROA | 0.096 |
SkinSen | 0.224 |
Carcinogencity | 0.008 |
EI | 0.052 |
Respiratory | 0.128 |
NR-Aromatase | 0.008 |
Antiviral | Yes |
Prediction | 0.854787 |