Chemoinformaics analysis of Polygalacturonate
Molecular Weight | 566.353 | nRot | 7 |
Heavy Atom Molecular Weight | 543.169 | nRig | 21 |
Exact Molecular Weight | 566.074 | nRing | 3 |
Solubility: LogS | 0.547 | nHRing | 3 |
Solubility: LogP | -4.699 | No. of Aliphatic Rings | 3 |
Acid Count | 3 | No. of Aromatic Rings | 0 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 61 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 38 | No. of Aromatic Carbocycles | 0 |
nHetero | 20 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 23 | No. of Saturated Hetero Cycles | 3 |
No. of Carbon atom | 18 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 19 | No. of Arom Bond | 0 |
nHA | 19 | APOL | 84.7442 |
nHD | 8 | BPOL | 36.9618 |
QED | 0.142 |
Synth | 5.261 |
Natural Product Likeliness | 1.15 |
NR-PPAR-gamma | 0.043 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.966 |
HIA | 0.996 |
CACO-2 | -6.968 |
MDCK | 0.000555534 |
BBB | 0.37 |
PPB | 0.142734 |
VDSS | 0.315 |
FU | 0.615766 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.001 |
CYP2c19-inh | 0.006 |
CYP2c19-sub | 0.025 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.201 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.041 |
CYP3a4-inh | 0.001 |
CYP3a4-sub | 0 |
CL | 0.701 |
T12 | 0.803 |
hERG | 0.005 |
Ames | 0.034 |
ROA | 0.175 |
SkinSen | 0.008 |
Carcinogencity | 0.001 |
EI | 0.004 |
Respiratory | 0.006 |
NR-Aromatase | 0.005 |
Antiviral | Yes |
Prediction | 0.744677 |