Chemoinformaics analysis of 2-Heptylfuran
Molecular Weight | 166.264 | nRot | 6 |
Heavy Atom Molecular Weight | 148.12 | nRig | 1 |
Exact Molecular Weight | 166.136 | nRing | 1 |
Solubility: LogS | -0.54 | nHRing | 1 |
Solubility: LogP | 1.284 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 30 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 12 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | 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 | 11 | 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 | 31.1743 |
nHD | 0 | BPOL | 19.7937 |
QED | 0.515 |
Synth | 2.302 |
Natural Product Likeliness | 0.455 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.002 |
HIA | 0.006 |
CACO-2 | -4.265 |
MDCK | 0.0000272 |
BBB | 0.993 |
PPB | 0.586469 |
VDSS | 0.971 |
FU | 0.534268 |
CYP1A2-inh | 0.289 |
CYP1A2-sub | 0.81 |
CYP2c19-inh | 0.049 |
CYP2c19-sub | 0.903 |
CYP2c9-inh | 0.02 |
CYP2c9-sub | 0.383 |
CYP2d6-inh | 0.011 |
CYP2d6-sub | 0.69 |
CYP3a4-inh | 0.011 |
CYP3a4-sub | 0.293 |
CL | 8.445 |
T12 | 0.774 |
hERG | 0.012 |
Ames | 0.055 |
ROA | 0.074 |
SkinSen | 0.149 |
Carcinogencity | 0.051 |
EI | 0.921 |
Respiratory | 0.123 |
NR-Aromatase | 0.003 |
Antiviral | No |
Prediction | 0.792846 |