Chemoinformaics analysis of Butyl Ester
Molecular Weight | 116.16 | nRot | 2 |
Heavy Atom Molecular Weight | 104.064 | nRig | 1 |
Exact Molecular Weight | 116.084 | nRing | 0 |
Solubility: LogS | -1.046 | nHRing | 0 |
Solubility: LogP | 1.484 | 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 | 0.509 |
Synth | 2.476 |
Natural Product Likeliness | 0.71 |
NR-PPAR-gamma | 0.006 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.001 |
HIA | 0.003 |
CACO-2 | -4.301 |
MDCK | 0.0000414 |
BBB | 0.997 |
PPB | 0.295097 |
VDSS | 1.012 |
FU | 0.7081 |
CYP1A2-inh | 0.456 |
CYP1A2-sub | 0.106 |
CYP2c19-inh | 0.03 |
CYP2c19-sub | 0.794 |
CYP2c9-inh | 0.016 |
CYP2c9-sub | 0.154 |
CYP2d6-inh | 0.02 |
CYP2d6-sub | 0.198 |
CYP3a4-inh | 0.026 |
CYP3a4-sub | 0.275 |
CL | 7.174 |
T12 | 0.77 |
hERG | 0.005 |
Ames | 0.019 |
ROA | 0.013 |
SkinSen | 0.368 |
Carcinogencity | 0.288 |
EI | 0.992 |
Respiratory | 0.032 |
NR-Aromatase | 0.003 |
Antiviral | No |
Prediction | 0.950833 |