Chemoinformaics analysis of 3(2H)-Furanone, 5-methyl-2-octyl-
Molecular Weight | 210.317 | nRot | 7 |
Heavy Atom Molecular Weight | 188.141 | nRig | 5 |
Exact Molecular Weight | 210.162 | nRing | 1 |
Solubility: LogS | -4.27 | nHRing | 1 |
Solubility: LogP | 5.133 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 37 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 15 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 13 | 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 | 37.9834 |
nHD | 0 | BPOL | 24.6746 |
QED | 0.684 |
Synth | 2.428 |
Natural Product Likeliness | 0.561 |
NR-PPAR-gamma | 0.546 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.001 |
Pgp-sub | 0.004 |
HIA | 0.003 |
CACO-2 | -4.666 |
MDCK | 0.0000181 |
BBB | 0.67 |
PPB | 0.977072 |
VDSS | 3.737 |
FU | 0.0265409 |
CYP1A2-inh | 0.962 |
CYP1A2-sub | 0.846 |
CYP2c19-inh | 0.794 |
CYP2c19-sub | 0.491 |
CYP2c9-inh | 0.466 |
CYP2c9-sub | 0.956 |
CYP2d6-inh | 0.446 |
CYP2d6-sub | 0.869 |
CYP3a4-inh | 0.265 |
CYP3a4-sub | 0.175 |
CL | 8.661 |
T12 | 0.529 |
hERG | 0.012 |
Ames | 0.077 |
ROA | 0.121 |
SkinSen | 0.522 |
Carcinogencity | 0.057 |
EI | 0.967 |
Respiratory | 0.7 |
NR-Aromatase | 0.686 |
Antiviral | Yes |
Prediction | 0.681893 |