Chemoinformaics analysis of 2-Propylfuran
Molecular Weight | 110.156 | nRot | 2 |
Heavy Atom Molecular Weight | 100.076 | nRig | 5 |
Exact Molecular Weight | 110.073 | nRing | 1 |
Solubility: LogS | -2.569 | nHRing | 1 |
Solubility: LogP | 2.722 | 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 | 0.569 |
Synth | 1.876 |
Natural Product Likeliness | -0.831 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.692 |
HIA | 0.004 |
CACO-2 | -4.216 |
MDCK | 0.000031 |
BBB | 0.72 |
PPB | 0.927453 |
VDSS | 2.525 |
FU | 0.112088 |
CYP1A2-inh | 0.972 |
CYP1A2-sub | 0.904 |
CYP2c19-inh | 0.718 |
CYP2c19-sub | 0.51 |
CYP2c9-inh | 0.312 |
CYP2c9-sub | 0.644 |
CYP2d6-inh | 0.027 |
CYP2d6-sub | 0.597 |
CYP3a4-inh | 0.019 |
CYP3a4-sub | 0.31 |
CL | 11.096 |
T12 | 0.767 |
hERG | 0.063 |
Ames | 0.04 |
ROA | 0.788 |
SkinSen | 0.21 |
Carcinogencity | 0.666 |
EI | 0.992 |
Respiratory | 0.907 |
NR-Aromatase | 0.005 |
Antiviral | No |
Prediction | 0.937965 |