Chemoinformaics analysis of Butyl furyl ketone
Molecular Weight | 152.193 | nRot | 4 |
Heavy Atom Molecular Weight | 140.097 | nRig | 6 |
Exact Molecular Weight | 152.084 | nRing | 1 |
Solubility: LogS | -2.417 | nHRing | 1 |
Solubility: LogP | 2.537 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 23 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 11 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | 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 | 9 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 5 |
No. of Oxygen atom | 2 | No. of Arom Bond | 5 |
nHA | 2 | APOL | 24.6355 |
nHD | 0 | BPOL | 14.6425 |
QED | 0.621 |
Synth | 1.971 |
Natural Product Likeliness | -0.669 |
NR-PPAR-gamma | 0.008 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.006 |
Pgp-sub | 0.013 |
HIA | 0.005 |
CACO-2 | -4.386 |
MDCK | 0.0000276 |
BBB | 0.905 |
PPB | 0.908705 |
VDSS | 1.483 |
FU | 0.228141 |
CYP1A2-inh | 0.959 |
CYP1A2-sub | 0.754 |
CYP2c19-inh | 0.74 |
CYP2c19-sub | 0.11 |
CYP2c9-inh | 0.57 |
CYP2c9-sub | 0.322 |
CYP2d6-inh | 0.016 |
CYP2d6-sub | 0.226 |
CYP3a4-inh | 0.027 |
CYP3a4-sub | 0.201 |
CL | 9.619 |
T12 | 0.793 |
hERG | 0.071 |
Ames | 0.051 |
ROA | 0.949 |
SkinSen | 0.114 |
Carcinogencity | 0.775 |
EI | 0.987 |
Respiratory | 0.936 |
NR-Aromatase | 0.014 |
Antiviral | No |
Prediction | 0.930191 |