Chemoinformaics analysis of Isoamyl acetate
Molecular Weight | 130.187 | nRot | 3 |
Heavy Atom Molecular Weight | 116.075 | nRig | 7 |
Exact Molecular Weight | 130.099 | nRing | 0 |
Solubility: LogS | -2.907 | nHRing | 0 |
Solubility: LogP | 2.873 | 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 | 0.514 |
Synth | 1.554 |
Natural Product Likeliness | -0.063 |
NR-PPAR-gamma | 0.002 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.006 |
Pgp-sub | 0.001 |
HIA | 0.006 |
CACO-2 | -4.433 |
MDCK | 0.0000246 |
BBB | 0.981 |
PPB | 0.87222 |
VDSS | 0.505 |
FU | 0.250772 |
CYP1A2-inh | 0.921 |
CYP1A2-sub | 0.516 |
CYP2c19-inh | 0.653 |
CYP2c19-sub | 0.634 |
CYP2c9-inh | 0.48 |
CYP2c9-sub | 0.826 |
CYP2d6-inh | 0.065 |
CYP2d6-sub | 0.266 |
CYP3a4-inh | 0.047 |
CYP3a4-sub | 0.4 |
CL | 2.143 |
T12 | 0.478 |
hERG | 0.015 |
Ames | 0.06 |
ROA | 0.034 |
SkinSen | 0.671 |
Carcinogencity | 0.759 |
EI | 0.983 |
Respiratory | 0.155 |
NR-Aromatase | 0.004 |
Antiviral | No |
Prediction | 0.950564 |