Chemoinformaics analysis of 3(2H)-Furanone
Molecular Weight | 84.074 | nRot | 0 |
Heavy Atom Molecular Weight | 80.042 | nRig | 5 |
Exact Molecular Weight | 84.0211 | nRing | 1 |
Solubility: LogS | 0.223 | nHRing | 1 |
Solubility: LogP | 0.458 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 10 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 6 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 4 | 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 | 2 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 10.9512 |
nHD | 0 | BPOL | 6.61683 |
QED | 0.508 |
Synth | 3.266 |
Natural Product Likeliness | 1.075 |
NR-PPAR-gamma | 0.002 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.049 |
HIA | 0.007 |
CACO-2 | -4.333 |
MDCK | 0.0000227 |
BBB | 0.198 |
PPB | 0.733608 |
VDSS | 2.763 |
FU | 0.383882 |
CYP1A2-inh | 0.404 |
CYP1A2-sub | 0.153 |
CYP2c19-inh | 0.111 |
CYP2c19-sub | 0.072 |
CYP2c9-inh | 0.012 |
CYP2c9-sub | 0.295 |
CYP2d6-inh | 0.06 |
CYP2d6-sub | 0.732 |
CYP3a4-inh | 0.017 |
CYP3a4-sub | 0.16 |
CL | 14.997 |
T12 | 0.892 |
hERG | 0.016 |
Ames | 0.009 |
ROA | 0.887 |
SkinSen | 0.586 |
Carcinogencity | 0.919 |
EI | 0.995 |
Respiratory | 0.963 |
NR-Aromatase | 0.005 |
Antiviral | No |
Prediction | 0.921361 |