Chemoinformaics analysis of D-GALACTOURONIC-ACID
Molecular Weight | 629.253 | nRot | 16 |
Heavy Atom Molecular Weight | 568.773 | nRig | 1 |
Exact Molecular Weight | 628.295 | nRing | 0 |
Solubility: LogS | -8.165 | nHRing | 0 |
Solubility: LogP | 7.26 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 97 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 37 | No. of Aromatic Carbocycles | 0 |
nHetero | 13 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 60 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 24 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 7 | No. of Arom Bond | 0 |
nHA | 7 | APOL | 118.882 |
nHD | 0 | BPOL | 164.116 |
QED | 0.169 |
Synth | 4.918 |
Natural Product Likeliness | 0.14 |
NR-PPAR-gamma | 0.003 |
Lipinski | Rejected |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.329 |
Pgp-sub | 0.987 |
HIA | 0.999 |
CACO-2 | -6.049 |
MDCK | 0.000274461 |
BBB | 0 |
PPB | 1.0209 |
VDSS | 2.286 |
FU | 0.900042 |
CYP1A2-inh | 0.24 |
CYP1A2-sub | 0.992 |
CYP2c19-inh | 0.144 |
CYP2c19-sub | 0.939 |
CYP2c9-inh | 0.08 |
CYP2c9-sub | 0.096 |
CYP2d6-inh | 0.116 |
CYP2d6-sub | 0.58 |
CYP3a4-inh | 0.047 |
CYP3a4-sub | 0.243 |
CL | 2.057 |
T12 | 0.123 |
hERG | 0.35 |
Ames | 0.014 |
ROA | 0 |
SkinSen | 0.939 |
Carcinogencity | 0.006 |
EI | 0.945 |
Respiratory | 0.97 |
NR-Aromatase | 0.196 |
Antiviral | Yes |
Prediction | 0.65041 |