Chemoinformaics analysis of butyric acid-2-methyl-ethyl-ester
Molecular Weight | 130.187 | nRot | 3 |
Heavy Atom Molecular Weight | 116.075 | nRig | 1 |
Exact Molecular Weight | 130.099 | nRing | 0 |
Solubility: LogS | -1.697 | nHRing | 0 |
Solubility: LogP | 2.111 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 23 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 9 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 14 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 7 | 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 | 22.6291 |
nHD | 0 | BPOL | 16.6489 |
QED | 0.542 |
Synth | 2.278 |
Natural Product Likeliness | 0.404 |
NR-PPAR-gamma | 0.002 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.002 |
Pgp-sub | 0.001 |
HIA | 0.002 |
CACO-2 | -4.188 |
MDCK | 0.0000307 |
BBB | 0.994 |
PPB | 0.311862 |
VDSS | 1.077 |
FU | 0.734143 |
CYP1A2-inh | 0.891 |
CYP1A2-sub | 0.767 |
CYP2c19-inh | 0.352 |
CYP2c19-sub | 0.835 |
CYP2c9-inh | 0.042 |
CYP2c9-sub | 0.183 |
CYP2d6-inh | 0.016 |
CYP2d6-sub | 0.303 |
CYP3a4-inh | 0.023 |
CYP3a4-sub | 0.357 |
CL | 8.885 |
T12 | 0.658 |
hERG | 0.022 |
Ames | 0.014 |
ROA | 0.039 |
SkinSen | 0.367 |
Carcinogencity | 0.084 |
EI | 0.988 |
Respiratory | 0.31 |
NR-Aromatase | 0.005 |
Antiviral | No |
Prediction | 0.951564 |