Chemoinformaics analysis of 2-Ethyl-5-methylfuran
Molecular Weight | 110.156 | nRot | 1 |
Heavy Atom Molecular Weight | 100.076 | nRig | 5 |
Exact Molecular Weight | 110.073 | nRing | 1 |
Solubility: LogS | -2.473 | nHRing | 1 |
Solubility: LogP | 2.701 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 18 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 8 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 10 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 7 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 5 |
No. of Oxygen atom | 1 | No. of Arom Bond | 5 |
nHA | 1 | APOL | 19.1599 |
nHD | 0 | BPOL | 11.7681 |
QED | 0.54 |
Synth | 1.963 |
Natural Product Likeliness | -1.239 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.025 |
HIA | 0.004 |
CACO-2 | -4.524 |
MDCK | 0.0000209 |
BBB | 0.531 |
PPB | 0.906669 |
VDSS | 3.53 |
FU | 0.188904 |
CYP1A2-inh | 0.973 |
CYP1A2-sub | 0.947 |
CYP2c19-inh | 0.669 |
CYP2c19-sub | 0.891 |
CYP2c9-inh | 0.227 |
CYP2c9-sub | 0.781 |
CYP2d6-inh | 0.139 |
CYP2d6-sub | 0.881 |
CYP3a4-inh | 0.037 |
CYP3a4-sub | 0.521 |
CL | 9.444 |
T12 | 0.657 |
hERG | 0.038 |
Ames | 0.049 |
ROA | 0.077 |
SkinSen | 0.119 |
Carcinogencity | 0.708 |
EI | 0.986 |
Respiratory | 0.106 |
NR-Aromatase | 0.005 |
Antiviral | No |
Prediction | 0.936743 |