Chemoinformaics analysis of PENTYL BUTYRATE
Molecular Weight | 158.241 | nRot | 6 |
Heavy Atom Molecular Weight | 140.097 | nRig | 1 |
Exact Molecular Weight | 158.131 | nRing | 0 |
Solubility: LogS | -3.267 | nHRing | 0 |
Solubility: LogP | 3.352 | 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 | 0.438 |
Synth | 1.7 |
Natural Product Likeliness | 0.294 |
NR-PPAR-gamma | 0.014 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.2 |
Pgp-sub | 0.008 |
HIA | 0.002 |
CACO-2 | -4.352 |
MDCK | 0.0000303 |
BBB | 0.942 |
PPB | 0.837942 |
VDSS | 0.561 |
FU | 0.246367 |
CYP1A2-inh | 0.981 |
CYP1A2-sub | 0.669 |
CYP2c19-inh | 0.77 |
CYP2c19-sub | 0.562 |
CYP2c9-inh | 0.455 |
CYP2c9-sub | 0.764 |
CYP2d6-inh | 0.035 |
CYP2d6-sub | 0.173 |
CYP3a4-inh | 0.077 |
CYP3a4-sub | 0.184 |
CL | 11.592 |
T12 | 0.798 |
hERG | 0.094 |
Ames | 0.006 |
ROA | 0.073 |
SkinSen | 0.841 |
Carcinogencity | 0.254 |
EI | 0.986 |
Respiratory | 0.218 |
NR-Aromatase | 0.014 |
Antiviral | No |
Prediction | 0.94998 |