Chemoinformaics analysis of aldobiouronic-acid
Molecular Weight | 642.844 | nRot | 3 |
Heavy Atom Molecular Weight | 596.476 | nRig | 18 |
Exact Molecular Weight | 642.357 | nRing | 10 |
Solubility: LogS | -5.216 | nHRing | 8 |
Solubility: LogP | 4.986 | No. of Aliphatic Rings | 7 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 2 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 94 | No. of Aliphatic Hetero Cycles | 7 |
No. of Heavy Atom | 48 | No. of Aromatic Carbocycles | 2 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 4 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 46 | No. of Saturated Hetero Cycles | 4 |
No. of Carbon atom | 41 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 4 | No. of Arom Atom | 15 |
No. of Oxygen atom | 3 | No. of Arom Bond | 16 |
nHA | 7 | APOL | 105.948 |
nHD | 0 | BPOL | 57.3275 |
QED | 0.602 |
Synth | 4.209 |
Natural Product Likeliness | 2.744 |
NR-PPAR-gamma | 0.145 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.987 |
Pgp-sub | 0.002 |
HIA | 0.007 |
CACO-2 | -4.816 |
MDCK | 0.0000121 |
BBB | 0.056 |
PPB | 0.951114 |
VDSS | 1.488 |
FU | 0.0233652 |
CYP1A2-inh | 0.168 |
CYP1A2-sub | 0.857 |
CYP2c19-inh | 0.445 |
CYP2c19-sub | 0.944 |
CYP2c9-inh | 0.318 |
CYP2c9-sub | 0.334 |
CYP2d6-inh | 0.482 |
CYP2d6-sub | 0.846 |
CYP3a4-inh | 0.716 |
CYP3a4-sub | 0.791 |
CL | 11.735 |
T12 | 0.142 |
hERG | 0.013 |
Ames | 0.024 |
ROA | 0.111 |
SkinSen | 0.234 |
Carcinogencity | 0.167 |
EI | 0.043 |
Respiratory | 0.964 |
NR-Aromatase | 0.271 |
Antiviral | Yes |
Prediction | 0.887229 |