Chemoinformaics analysis of Isoamyl butyrate
Molecular Weight | 158.241 | nRot | 5 |
Heavy Atom Molecular Weight | 140.097 | nRig | 1 |
Exact Molecular Weight | 158.131 | nRing | 0 |
Solubility: LogS | -7.911 | nHRing | 0 |
Solubility: LogP | 13.067 | 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 | 0.079 |
Synth | 1.897 |
Natural Product Likeliness | 0.115 |
NR-PPAR-gamma | 0.039 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.001 |
HIA | 0.003 |
CACO-2 | -5.257 |
MDCK | 0.00000328 |
BBB | 0.003 |
PPB | 0.995315 |
VDSS | 4.182 |
FU | 0.0081277 |
CYP1A2-inh | 0.036 |
CYP1A2-sub | 0.123 |
CYP2c19-inh | 0.113 |
CYP2c19-sub | 0.045 |
CYP2c9-inh | 0.023 |
CYP2c9-sub | 0.967 |
CYP2d6-inh | 0.058 |
CYP2d6-sub | 0.01 |
CYP3a4-inh | 0.174 |
CYP3a4-sub | 0.014 |
CL | 4.734 |
T12 | 0.018 |
hERG | 0.628 |
Ames | 0.004 |
ROA | 0.01 |
SkinSen | 0.981 |
Carcinogencity | 0.021 |
EI | 0.916 |
Respiratory | 0.563 |
NR-Aromatase | 0.075 |
Antiviral | No |
Prediction | 0.94098 |