Chemoinformaics analysis of PEYORUVIC-ACID
Molecular Weight | 267.281 | nRot | 3 |
Heavy Atom Molecular Weight | 250.145 | nRig | 12 |
Exact Molecular Weight | 267.111 | nRing | 2 |
Solubility: LogS | -1.783 | nHRing | 1 |
Solubility: LogP | -0.081 | No. of Aliphatic Rings | 1 |
Acid Count | 1 | No. of Aromatic Rings | 1 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 36 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 19 | No. of Aromatic Carbocycles | 1 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 17 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 13 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 6 |
No. of Oxygen atom | 5 | No. of Arom Bond | 6 |
nHA | 5 | APOL | 38.1555 |
nHD | 3 | BPOL | 21.9645 |
QED | 0.752 |
Synth | 3.348 |
Natural Product Likeliness | 1.541 |
NR-PPAR-gamma | 0.023 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.001 |
Pgp-sub | 0.255 |
HIA | 0.018 |
CACO-2 | -5.281 |
MDCK | 0.00000712 |
BBB | 0.837 |
PPB | 0.147836 |
VDSS | 1.392 |
FU | 0.691708 |
CYP1A2-inh | 0.022 |
CYP1A2-sub | 0.734 |
CYP2c19-inh | 0.02 |
CYP2c19-sub | 0.881 |
CYP2c9-inh | 0.007 |
CYP2c9-sub | 0.796 |
CYP2d6-inh | 0.005 |
CYP2d6-sub | 0.265 |
CYP3a4-inh | 0.009 |
CYP3a4-sub | 0.777 |
CL | 3.017 |
T12 | 0.916 |
hERG | 0.019 |
Ames | 0.014 |
ROA | 0.042 |
SkinSen | 0.554 |
Carcinogencity | 0.032 |
EI | 0.013 |
Respiratory | 0.294 |
NR-Aromatase | 0.003 |
Antiviral | Yes |
Prediction | 0.802447 |