Chemoinformaics analysis of l-threonate
Molecular Weight | 136.103 | nRot | 3 |
Heavy Atom Molecular Weight | 128.039 | nRig | 1 |
Exact Molecular Weight | 136.037 | nRing | 0 |
Solubility: LogS | -0.183 | nHRing | 0 |
Solubility: LogP | -1.876 | No. of Aliphatic Rings | 0 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 17 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 9 | No. of Aromatic Carbocycles | 0 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 8 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 4 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 5 | No. of Arom Bond | 0 |
nHA | 4 | APOL | 16.0243 |
nHD | 4 | BPOL | 8.89366 |
QED | 0.314 |
Synth | 3.638 |
Natural Product Likeliness | 1.323 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.003 |
Pgp-sub | 0.139 |
HIA | 0.08 |
CACO-2 | -5.285 |
MDCK | 0.0071383 |
BBB | 0.451 |
PPB | 0.096594 |
VDSS | 1.004 |
FU | 0.844211 |
CYP1A2-inh | 0.009 |
CYP1A2-sub | 0.056 |
CYP2c19-inh | 0.014 |
CYP2c19-sub | 0.064 |
CYP2c9-inh | 0.002 |
CYP2c9-sub | 0.081 |
CYP2d6-inh | 0.002 |
CYP2d6-sub | 0.12 |
CYP3a4-inh | 0.005 |
CYP3a4-sub | 0.018 |
CL | 1.381 |
T12 | 0.873 |
hERG | 0.01 |
Ames | 0.068 |
ROA | 0.024 |
SkinSen | 0.385 |
Carcinogencity | 0.031 |
EI | 0.791 |
Respiratory | 0.106 |
NR-Aromatase | 0.003 |
Antiviral | No |
Prediction | 0.948917 |