Chemoinformaics analysis of ALDOBIONIC-ACID
Molecular Weight | 356.28 | nRot | 4 |
Heavy Atom Molecular Weight | 336.12 | nRig | 13 |
Exact Molecular Weight | 356.095 | nRing | 2 |
Solubility: LogS | 0.017 | nHRing | 2 |
Solubility: LogP | -3.729 | No. of Aliphatic Rings | 2 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 44 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 24 | No. of Aromatic Carbocycles | 0 |
nHetero | 12 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 20 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 12 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 12 | No. of Arom Bond | 0 |
nHA | 11 | APOL | 42.9999 |
nHD | 8 | BPOL | 26.1401 |
QED | 0.238 |
Synth | 4.356 |
Natural Product Likeliness | 2.077 |
NR-PPAR-gamma | 0.019 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.889 |
HIA | 0.99 |
CACO-2 | -6.522 |
MDCK | 0.000360499 |
BBB | 0.493 |
PPB | 0.148735 |
VDSS | 0.298 |
FU | 0.675821 |
CYP1A2-inh | 0.001 |
CYP1A2-sub | 0.011 |
CYP2c19-inh | 0.009 |
CYP2c19-sub | 0.044 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.356 |
CYP2d6-inh | 0.002 |
CYP2d6-sub | 0.085 |
CYP3a4-inh | 0.004 |
CYP3a4-sub | 0 |
CL | 1.297 |
T12 | 0.706 |
hERG | 0.037 |
Ames | 0.084 |
ROA | 0.141 |
SkinSen | 0.014 |
Carcinogencity | 0.004 |
EI | 0.008 |
Respiratory | 0.017 |
NR-Aromatase | 0.005 |
Antiviral | Yes |
Prediction | 0.81887 |