Chemoinformaics analysis of 2-Butenoic-Acid-Lactone
Molecular Weight | 410.472 | nRot | 0 |
Heavy Atom Molecular Weight | 392.328 | nRig | 37 |
Exact Molecular Weight | 410.131 | nRing | 7 |
Solubility: LogS | -9.482 | nHRing | 1 |
Solubility: LogP | 7.426 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 7 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 50 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 32 | No. of Aromatic Carbocycles | 6 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 18 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 30 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 30 |
No. of Oxygen atom | 2 | No. of Arom Bond | 36 |
nHA | 2 | APOL | 63.7063 |
nHD | 0 | BPOL | 20.6617 |
QED | 0.188 |
Synth | 2.35 |
Natural Product Likeliness | 0.42 |
NR-PPAR-gamma | 0.866 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.105 |
Pgp-sub | 0.463 |
HIA | 0.469 |
CACO-2 | -4.996 |
MDCK | 0.0000201 |
BBB | 0.021 |
PPB | 0.926835 |
VDSS | 0.415 |
FU | 0.0072529 |
CYP1A2-inh | 0.879 |
CYP1A2-sub | 0.212 |
CYP2c19-inh | 0.726 |
CYP2c19-sub | 0.062 |
CYP2c9-inh | 0.429 |
CYP2c9-sub | 0.939 |
CYP2d6-inh | 0.12 |
CYP2d6-sub | 0.928 |
CYP3a4-inh | 0.137 |
CYP3a4-sub | 0.056 |
CL | 4.192 |
T12 | 0.053 |
hERG | 0.058 |
Ames | 0.77 |
ROA | 0.093 |
SkinSen | 0.973 |
Carcinogencity | 0.938 |
EI | 0.987 |
Respiratory | 0.76 |
NR-Aromatase | 0.841 |
Antiviral | No |
Prediction | 0.592882 |