Chemoinformaics analysis of alpha-D-galacturonate
Molecular Weight | 193.131 | nRot | 1 |
Heavy Atom Molecular Weight | 184.059 | nRig | 7 |
Exact Molecular Weight | 193.035 | nRing | 1 |
Solubility: LogS | -0.167 | nHRing | 1 |
Solubility: LogP | -2.767 | No. of Aliphatic Rings | 1 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 22 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 13 | No. of Aromatic Carbocycles | 0 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 9 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 6 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 7 | No. of Arom Bond | 0 |
nHA | 7 | APOL | 21.6351 |
nHD | 4 | BPOL | 12.5009 |
QED | 0.298 |
Synth | 3.702 |
Natural Product Likeliness | 2.023 |
NR-PPAR-gamma | 0.009 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.116 |
HIA | 0.905 |
CACO-2 | -6.16 |
MDCK | 0.00100754 |
BBB | 0.731 |
PPB | 0.1348 |
VDSS | 0.282 |
FU | 0.763125 |
CYP1A2-inh | 0.007 |
CYP1A2-sub | 0.031 |
CYP2c19-inh | 0.019 |
CYP2c19-sub | 0.051 |
CYP2c9-inh | 0.001 |
CYP2c9-sub | 0.708 |
CYP2d6-inh | 0.009 |
CYP2d6-sub | 0.117 |
CYP3a4-inh | 0.006 |
CYP3a4-sub | 0.001 |
CL | 1.482 |
T12 | 0.831 |
hERG | 0.017 |
Ames | 0.032 |
ROA | 0.13 |
SkinSen | 0.033 |
Carcinogencity | 0.005 |
EI | 0.016 |
Respiratory | 0.059 |
NR-Aromatase | 0.004 |
Antiviral | No |
Prediction | 0.882464 |