Chemoinformaics analysis of 2-Butylfuran
Molecular Weight | 124.183 | nRot | 3 |
Heavy Atom Molecular Weight | 112.087 | nRig | 5 |
Exact Molecular Weight | 124.089 | nRing | 1 |
Solubility: LogS | -3.129 | nHRing | 1 |
Solubility: LogP | 3.268 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 21 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 9 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 12 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 8 | 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 | 22.1635 |
nHD | 0 | BPOL | 13.7745 |
QED | 0.603 |
Synth | 1.805 |
Natural Product Likeliness | -0.671 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.278 |
HIA | 0.003 |
CACO-2 | -4.232 |
MDCK | 0.0000256 |
BBB | 0.627 |
PPB | 0.942724 |
VDSS | 2.453 |
FU | 0.069215 |
CYP1A2-inh | 0.981 |
CYP1A2-sub | 0.89 |
CYP2c19-inh | 0.775 |
CYP2c19-sub | 0.388 |
CYP2c9-inh | 0.535 |
CYP2c9-sub | 0.666 |
CYP2d6-inh | 0.03 |
CYP2d6-sub | 0.424 |
CYP3a4-inh | 0.029 |
CYP3a4-sub | 0.285 |
CL | 9.978 |
T12 | 0.701 |
hERG | 0.075 |
Ames | 0.033 |
ROA | 0.715 |
SkinSen | 0.296 |
Carcinogencity | 0.59 |
EI | 0.993 |
Respiratory | 0.907 |
NR-Aromatase | 0.006 |
Antiviral | No |
Prediction | 0.9472 |