Chemoinformaics analysis of 3-nitropropionic acid
Molecular Weight | 119.076 | nRot | 3 |
Heavy Atom Molecular Weight | 114.036 | nRig | 2 |
Exact Molecular Weight | 119.022 | nRing | 0 |
Solubility: LogS | 0.564 | nHRing | 0 |
Solubility: LogP | -0.307 | No. of Aliphatic Rings | 0 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 13 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 8 | No. of Aromatic Carbocycles | 0 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 5 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 3 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 0 |
No. of Oxygen atom | 4 | No. of Arom Bond | 0 |
nHA | 3 | APOL | 12.652 |
nHD | 1 | BPOL | 7.05003 |
QED | 0.41 |
Synth | 2.738 |
Natural Product Likeliness | 0.544 |
NR-PPAR-gamma | 0.009 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.003 |
HIA | 0.015 |
CACO-2 | -5.44 |
MDCK | 0.00177134 |
BBB | 0.215 |
PPB | 0.34725 |
VDSS | 0.273 |
FU | 0.681757 |
CYP1A2-inh | 0.01 |
CYP1A2-sub | 0.069 |
CYP2c19-inh | 0.042 |
CYP2c19-sub | 0.056 |
CYP2c9-inh | 0.014 |
CYP2c9-sub | 0.851 |
CYP2d6-inh | 0.014 |
CYP2d6-sub | 0.166 |
CYP3a4-inh | 0.011 |
CYP3a4-sub | 0.024 |
CL | 6.987 |
T12 | 0.857 |
hERG | 0.01 |
Ames | 0.801 |
ROA | 0.227 |
SkinSen | 0.526 |
Carcinogencity | 0.099 |
EI | 0.983 |
Respiratory | 0.083 |
NR-Aromatase | 0.004 |
Antiviral | No |
Prediction | 0.981 |