Chemoinformaics analysis of Oxalates
Molecular Weight | 122.08 | nRot | 0 |
Heavy Atom Molecular Weight | 116.032 | nRig | 2 |
Exact Molecular Weight | 122.032 | nRing | 0 |
Solubility: LogS | 0.215 | nHRing | 0 |
Solubility: LogP | -2.23 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 2 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 14 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 8 | No. of Aromatic Carbocycles | 0 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 6 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 2 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 0 |
No. of Oxygen atom | 4 | No. of Arom Bond | 0 |
nHA | 4 | APOL | 12.7488 |
nHD | 2 | BPOL | 6.66724 |
QED | 0.278 |
Synth | 3.637 |
Natural Product Likeliness | 0.144 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.293 |
HIA | 0.006 |
CACO-2 | -5.742 |
MDCK | 0.00131603 |
BBB | 0.264 |
PPB | 0.218092 |
VDSS | 0.339 |
FU | 0.765072 |
CYP1A2-inh | 0.017 |
CYP1A2-sub | 0.073 |
CYP2c19-inh | 0.028 |
CYP2c19-sub | 0.044 |
CYP2c9-inh | 0.005 |
CYP2c9-sub | 0.921 |
CYP2d6-inh | 0.009 |
CYP2d6-sub | 0.158 |
CYP3a4-inh | 0.003 |
CYP3a4-sub | 0.02 |
CL | 4.531 |
T12 | 0.566 |
hERG | 0.005 |
Ames | 0.989 |
ROA | 0.3 |
SkinSen | 0.824 |
Carcinogencity | 0.259 |
EI | 0.903 |
Respiratory | 0.694 |
NR-Aromatase | 0.039 |
Antiviral | No |
Prediction | 0.989 |