Chemoinformaics analysis of 2-Hydroxyethanoic acid
Molecular Weight | 76.051 | nRot | 1 |
Heavy Atom Molecular Weight | 72.019 | nRig | 1 |
Exact Molecular Weight | 76.016 | nRing | 0 |
Solubility: LogS | 0.645 | nHRing | 0 |
Solubility: LogP | -1.314 | No. of Aliphatic Rings | 0 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 9 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 5 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 4 | 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 | 3 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 8.41317 |
nHD | 2 | BPOL | 4.88083 |
QED | 0.424 |
Synth | 1.988 |
Natural Product Likeliness | 0.906 |
NR-PPAR-gamma | 0.01 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.009 |
HIA | 0.009 |
CACO-2 | -5.63 |
MDCK | 0.00668271 |
BBB | 0.947 |
PPB | 0.0944598 |
VDSS | 0.266 |
FU | 0.813229 |
CYP1A2-inh | 0.015 |
CYP1A2-sub | 0.064 |
CYP2c19-inh | 0.023 |
CYP2c19-sub | 0.059 |
CYP2c9-inh | 0.005 |
CYP2c9-sub | 0.284 |
CYP2d6-inh | 0.008 |
CYP2d6-sub | 0.203 |
CYP3a4-inh | 0.009 |
CYP3a4-sub | 0.028 |
CL | 3.763 |
T12 | 0.875 |
hERG | 0.025 |
Ames | 0.044 |
ROA | 0.289 |
SkinSen | 0.323 |
Carcinogencity | 0.037 |
EI | 0.994 |
Respiratory | 0.084 |
NR-Aromatase | 0.004 |
Antiviral | No |
Prediction | 0.904667 |