Chemoinformaics analysis of Butyl glyoxylate
Molecular Weight | 130.143 | nRot | 4 |
Heavy Atom Molecular Weight | 120.063 | nRig | 0 |
Exact Molecular Weight | 130.063 | nRing | 0 |
Solubility: LogS | -1.954 | nHRing | 0 |
Solubility: LogP | 2.903 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 19 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 9 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 10 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 6 | 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 | 3 | APOL | 19.0939 |
nHD | 0 | BPOL | 13.5041 |
QED | 0.605 |
Synth | 2.557 |
Natural Product Likeliness | 1.498 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.013 |
HIA | 0.003 |
CACO-2 | -4.159 |
MDCK | 0.0000217 |
BBB | 0.98 |
PPB | 0.742676 |
VDSS | 0.951 |
FU | 0.263095 |
CYP1A2-inh | 0.717 |
CYP1A2-sub | 0.878 |
CYP2c19-inh | 0.076 |
CYP2c19-sub | 0.655 |
CYP2c9-inh | 0.099 |
CYP2c9-sub | 0.295 |
CYP2d6-inh | 0.17 |
CYP2d6-sub | 0.265 |
CYP3a4-inh | 0.046 |
CYP3a4-sub | 0.186 |
CL | 8.889 |
T12 | 0.698 |
hERG | 0.037 |
Ames | 0.007 |
ROA | 0.037 |
SkinSen | 0.467 |
Carcinogencity | 0.071 |
EI | 0.99 |
Respiratory | 0.403 |
NR-Aromatase | 0.005 |
Antiviral | No |
Prediction | 0.973242 |