Chemoinformaics analysis of Isopropyl isobutyrate
Molecular Weight | 130.187 | nRot | 2 |
Heavy Atom Molecular Weight | 116.075 | nRig | 18 |
Exact Molecular Weight | 130.099 | nRing | 0 |
Solubility: LogS | -3.867 | nHRing | 0 |
Solubility: LogP | 3.289 | 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 | 0.804 |
Synth | 2.02 |
Natural Product Likeliness | 0.705 |
NR-PPAR-gamma | 0.022 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.026 |
Pgp-sub | 0.756 |
HIA | 0.009 |
CACO-2 | -4.642 |
MDCK | 0.0000228 |
BBB | 0.038 |
PPB | 0.92402 |
VDSS | 0.631 |
FU | 0.0845655 |
CYP1A2-inh | 0.954 |
CYP1A2-sub | 0.955 |
CYP2c19-inh | 0.86 |
CYP2c19-sub | 0.187 |
CYP2c9-inh | 0.508 |
CYP2c9-sub | 0.922 |
CYP2d6-inh | 0.596 |
CYP2d6-sub | 0.94 |
CYP3a4-inh | 0.858 |
CYP3a4-sub | 0.392 |
CL | 7.252 |
T12 | 0.651 |
hERG | 0.098 |
Ames | 0.531 |
ROA | 0.075 |
SkinSen | 0.677 |
Carcinogencity | 0.381 |
EI | 0.694 |
Respiratory | 0.522 |
NR-Aromatase | 0.874 |
Antiviral | No |
Prediction | 0.950564 |