Chemoinformaics analysis of Aldobiouronic acid
Molecular Weight | 326.254 | nRot | 3 |
Heavy Atom Molecular Weight | 308.11 | nRig | 13 |
Exact Molecular Weight | 326.085 | nRing | 2 |
Solubility: LogS | -0.06 | nHRing | 2 |
Solubility: LogP | -3.404 | No. of Aliphatic Rings | 2 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 40 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 22 | No. of Aromatic Carbocycles | 0 |
nHetero | 11 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 18 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 11 | 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 | 10 | APOL | 39.1943 |
nHD | 7 | BPOL | 24.1337 |
QED | 0.264 |
Synth | 4.415 |
Natural Product Likeliness | 2.169 |
NR-PPAR-gamma | 0.024 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.857 |
HIA | 0.983 |
CACO-2 | -6.492 |
MDCK | 0.000332594 |
BBB | 0.549 |
PPB | 0.13794 |
VDSS | 0.297 |
FU | 0.689495 |
CYP1A2-inh | 0.001 |
CYP1A2-sub | 0.014 |
CYP2c19-inh | 0.011 |
CYP2c19-sub | 0.045 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.266 |
CYP2d6-inh | 0.003 |
CYP2d6-sub | 0.093 |
CYP3a4-inh | 0.005 |
CYP3a4-sub | 0 |
CL | 1.378 |
T12 | 0.714 |
hERG | 0.018 |
Ames | 0.08 |
ROA | 0.088 |
SkinSen | 0.015 |
Carcinogencity | 0.006 |
EI | 0.008 |
Respiratory | 0.023 |
NR-Aromatase | 0.005 |
Antiviral | Yes |
Prediction | 0.875146 |