Chemoinformaics analysis of METHYL (2S,3R,4S,5R)-2,3,4,5-TETRAHYDROXY-6-OXOHEXANOATE
Molecular Weight | 208.166 | nRot | 5 |
Heavy Atom Molecular Weight | 196.07 | nRig | 2 |
Exact Molecular Weight | 208.058 | nRing | 0 |
Solubility: LogS | -0.051 | nHRing | 0 |
Solubility: LogP | -1.909 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 26 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 14 | No. of Aromatic Carbocycles | 0 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 12 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 7 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 7 | No. of Arom Bond | 0 |
nHA | 7 | APOL | 25.3055 |
nHD | 4 | BPOL | 15.5105 |
QED | 0.277 |
Synth | 3.597 |
Natural Product Likeliness | 1.174 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.02 |
HIA | 0.905 |
CACO-2 | -5.577 |
MDCK | 0.00135135 |
BBB | 0.857 |
PPB | 0.164852 |
VDSS | 0.27 |
FU | 0.70954 |
CYP1A2-inh | 0.022 |
CYP1A2-sub | 0.081 |
CYP2c19-inh | 0.014 |
CYP2c19-sub | 0.068 |
CYP2c9-inh | 0.001 |
CYP2c9-sub | 0.147 |
CYP2d6-inh | 0.002 |
CYP2d6-sub | 0.119 |
CYP3a4-inh | 0.004 |
CYP3a4-sub | 0.034 |
CL | 1.936 |
T12 | 0.813 |
hERG | 0.044 |
Ames | 0.057 |
ROA | 0.002 |
SkinSen | 0.038 |
Carcinogencity | 0.003 |
EI | 0.05 |
Respiratory | 0.051 |
NR-Aromatase | 0.005 |
Antiviral | No |
Prediction | 0.863889 |