Chemoinformaics analysis of Hydrogen Oxalate
Molecular Weight | 89.026 | nRot | 0 |
Heavy Atom Molecular Weight | 88.018 | nRig | 2 |
Exact Molecular Weight | 88.988 | nRing | 0 |
Solubility: LogS | 0.24 | nHRing | 0 |
Solubility: LogP | -0.735 | No. of Aliphatic Rings | 0 |
Acid Count | 2 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 7 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 6 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 1 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 2 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 4 | No. of Arom Bond | 0 |
nHA | 3 | APOL | 7.21479 |
nHD | 1 | BPOL | 3.60721 |
QED | 0.38 |
Synth | 1.687 |
Natural Product Likeliness | 0.422 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.002 |
HIA | 0.21 |
CACO-2 | -5.896 |
MDCK | 0.00168336 |
BBB | 0.179 |
PPB | 0.153026 |
VDSS | 0.292 |
FU | 0.674685 |
CYP1A2-inh | 0.021 |
CYP1A2-sub | 0.05 |
CYP2c19-inh | 0.028 |
CYP2c19-sub | 0.04 |
CYP2c9-inh | 0.026 |
CYP2c9-sub | 0.209 |
CYP2d6-inh | 0.018 |
CYP2d6-sub | 0.12 |
CYP3a4-inh | 0.015 |
CYP3a4-sub | 0.013 |
CL | 1.754 |
T12 | 0.893 |
hERG | 0.024 |
Ames | 0.026 |
ROA | 0.038 |
SkinSen | 0.504 |
Carcinogencity | 0.014 |
EI | 0.994 |
Respiratory | 0.068 |
NR-Aromatase | 0.005 |
Antiviral | No |
Prediction | 0.933 |