Chemoinformaics analysis of 2-Pentylfuran
Molecular Weight | 138.21 | nRot | 4 |
Heavy Atom Molecular Weight | 124.098 | nRig | 12 |
Exact Molecular Weight | 138.104 | nRing | 1 |
Solubility: LogS | -0.465 | nHRing | 1 |
Solubility: LogP | 0.078 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 24 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 10 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 14 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 9 | 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 | 25.1671 |
nHD | 0 | BPOL | 15.7809 |
QED | 0.647 |
Synth | 2.742 |
Natural Product Likeliness | -0.417 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.045 |
HIA | 0.006 |
CACO-2 | -4.276 |
MDCK | 0.0000325 |
BBB | 0.685 |
PPB | 0.273351 |
VDSS | 1.138 |
FU | 0.723751 |
CYP1A2-inh | 0.029 |
CYP1A2-sub | 0.768 |
CYP2c19-inh | 0.089 |
CYP2c19-sub | 0.809 |
CYP2c9-inh | 0.035 |
CYP2c9-sub | 0.604 |
CYP2d6-inh | 0.006 |
CYP2d6-sub | 0.388 |
CYP3a4-inh | 0.132 |
CYP3a4-sub | 0.572 |
CL | 6.272 |
T12 | 0.504 |
hERG | 0.035 |
Ames | 0.018 |
ROA | 0.124 |
SkinSen | 0.651 |
Carcinogencity | 0.186 |
EI | 0.124 |
Respiratory | 0.071 |
NR-Aromatase | 0.014 |
Antiviral | No |
Prediction | 0.940576 |