Chemoinformaics analysis of ISOBUTYL VALERATE
Molecular Weight | 158.241 | nRot | 5 |
Heavy Atom Molecular Weight | 140.097 | nRig | 1 |
Exact Molecular Weight | 158.131 | nRing | 0 |
Solubility: LogS | -2.866 | nHRing | 0 |
Solubility: LogP | 3.293 | 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 | 0.574 |
Synth | 1.774 |
Natural Product Likeliness | 0.053 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.022 |
Pgp-sub | 0.002 |
HIA | 0.003 |
CACO-2 | -4.26 |
MDCK | 0.0000295 |
BBB | 0.951 |
PPB | 0.792962 |
VDSS | 0.698 |
FU | 0.236442 |
CYP1A2-inh | 0.907 |
CYP1A2-sub | 0.316 |
CYP2c19-inh | 0.346 |
CYP2c19-sub | 0.785 |
CYP2c9-inh | 0.454 |
CYP2c9-sub | 0.792 |
CYP2d6-inh | 0.01 |
CYP2d6-sub | 0.083 |
CYP3a4-inh | 0.041 |
CYP3a4-sub | 0.239 |
CL | 11.483 |
T12 | 0.856 |
hERG | 0.02 |
Ames | 0.012 |
ROA | 0.117 |
SkinSen | 0.761 |
Carcinogencity | 0.315 |
EI | 0.983 |
Respiratory | 0.167 |
NR-Aromatase | 0.006 |
Antiviral | No |
Prediction | 0.94698 |