Chemoinformaics analysis of Furaneol
Molecular Weight | 128.127 | nRot | 0 |
Heavy Atom Molecular Weight | 120.063 | nRig | 5 |
Exact Molecular Weight | 128.047 | nRing | 1 |
Solubility: LogS | -0.687 | nHRing | 1 |
Solubility: LogP | 0.897 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 17 | No. of Aliphatic Hetero Cycles | 1 |
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 | 8 | 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 | 17.7603 |
nHD | 1 | BPOL | 10.6297 |
QED | 0.553 |
Synth | 2.975 |
Natural Product Likeliness | 0.302 |
NR-PPAR-gamma | 0.771 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.01 |
HIA | 0.006 |
CACO-2 | -4.785 |
MDCK | 0.0000197 |
BBB | 0.048 |
PPB | 0.910091 |
VDSS | 0.751 |
FU | 0.180046 |
CYP1A2-inh | 0.135 |
CYP1A2-sub | 0.848 |
CYP2c19-inh | 0.038 |
CYP2c19-sub | 0.708 |
CYP2c9-inh | 0.031 |
CYP2c9-sub | 0.696 |
CYP2d6-inh | 0.019 |
CYP2d6-sub | 0.591 |
CYP3a4-inh | 0.012 |
CYP3a4-sub | 0.313 |
CL | 17.829 |
T12 | 0.902 |
hERG | 0.006 |
Ames | 0.012 |
ROA | 0.191 |
SkinSen | 0.739 |
Carcinogencity | 0.192 |
EI | 0.955 |
Respiratory | 0.136 |
NR-Aromatase | 0.837 |
Antiviral | No |
Prediction | 0.939761 |