Chemoinformaics analysis of ISOBUTYL 2-METHYLBUTYRATE
Molecular Weight | 158.241 | nRot | 4 |
Heavy Atom Molecular Weight | 140.097 | nRig | 1 |
Exact Molecular Weight | 158.131 | nRing | 0 |
Solubility: LogS | -2.194 | nHRing | 0 |
Solubility: LogP | 2.969 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 29 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 11 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 18 | 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 | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 28.6363 |
nHD | 0 | BPOL | 20.6617 |
QED | 0.586 |
Synth | 2.484 |
Natural Product Likeliness | 0.46 |
NR-PPAR-gamma | 0.002 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.003 |
Pgp-sub | 0.001 |
HIA | 0.005 |
CACO-2 | -4.255 |
MDCK | 0.0000297 |
BBB | 0.98 |
PPB | 0.498812 |
VDSS | 1.114 |
FU | 0.569328 |
CYP1A2-inh | 0.789 |
CYP1A2-sub | 0.235 |
CYP2c19-inh | 0.191 |
CYP2c19-sub | 0.875 |
CYP2c9-inh | 0.196 |
CYP2c9-sub | 0.273 |
CYP2d6-inh | 0.009 |
CYP2d6-sub | 0.137 |
CYP3a4-inh | 0.03 |
CYP3a4-sub | 0.34 |
CL | 10.631 |
T12 | 0.729 |
hERG | 0.016 |
Ames | 0.017 |
ROA | 0.067 |
SkinSen | 0.465 |
Carcinogencity | 0.109 |
EI | 0.983 |
Respiratory | 0.468 |
NR-Aromatase | 0.004 |
Antiviral | No |
Prediction | 0.94098 |