Chemoinformaics analysis of Butyl acetate
Molecular Weight | 116.16 | nRot | 3 |
Heavy Atom Molecular Weight | 104.064 | nRig | 1 |
Exact Molecular Weight | 116.084 | nRing | 0 |
Solubility: LogS | -2.015 | nHRing | 0 |
Solubility: LogP | 2.748 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 20 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 8 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 12 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 6 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 19.6255 |
nHD | 0 | BPOL | 14.6425 |
QED | 0.642 |
Synth | 2.371 |
Natural Product Likeliness | 0.56 |
NR-PPAR-gamma | 0.233 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.002 |
HIA | 0.006 |
CACO-2 | -4.443 |
MDCK | 0.0000287 |
BBB | 0.959 |
PPB | 0.809712 |
VDSS | 0.376 |
FU | 0.161682 |
CYP1A2-inh | 0.059 |
CYP1A2-sub | 0.771 |
CYP2c19-inh | 0.027 |
CYP2c19-sub | 0.813 |
CYP2c9-inh | 0.029 |
CYP2c9-sub | 0.938 |
CYP2d6-inh | 0.011 |
CYP2d6-sub | 0.226 |
CYP3a4-inh | 0.007 |
CYP3a4-sub | 0.06 |
CL | 3.657 |
T12 | 0.789 |
hERG | 0.012 |
Ames | 0.006 |
ROA | 0.063 |
SkinSen | 0.221 |
Carcinogencity | 0.131 |
EI | 0.991 |
Respiratory | 0.404 |
NR-Aromatase | 0.005 |
Antiviral | No |
Prediction | 0.950833 |