Chemoinformaics analysis of Hexanoic acid, 5-(acetyloxy)-, ethyl ester
Molecular Weight | 202.25 | nRot | 6 |
Heavy Atom Molecular Weight | 184.106 | nRig | 2 |
Exact Molecular Weight | 202.121 | nRing | 0 |
Solubility: LogS | -2.276 | nHRing | 0 |
Solubility: LogP | 3.103 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 32 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 14 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | 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 | 10 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 4 | No. of Arom Bond | 0 |
nHA | 4 | APOL | 31.9103 |
nHD | 0 | BPOL | 23.2657 |
QED | 0.348 |
Synth | 2.893 |
Natural Product Likeliness | 1.843 |
NR-PPAR-gamma | 0.141 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.001 |
HIA | 0.007 |
CACO-2 | -4.42 |
MDCK | 0.0000308 |
BBB | 0.999 |
PPB | 0.83813 |
VDSS | 1.159 |
FU | 0.282276 |
CYP1A2-inh | 0.514 |
CYP1A2-sub | 0.488 |
CYP2c19-inh | 0.167 |
CYP2c19-sub | 0.871 |
CYP2c9-inh | 0.103 |
CYP2c9-sub | 0.841 |
CYP2d6-inh | 0.015 |
CYP2d6-sub | 0.491 |
CYP3a4-inh | 0.251 |
CYP3a4-sub | 0.317 |
CL | 3.258 |
T12 | 0.687 |
hERG | 0.009 |
Ames | 0.213 |
ROA | 0.103 |
SkinSen | 0.337 |
Carcinogencity | 0.408 |
EI | 0.839 |
Respiratory | 0.724 |
NR-Aromatase | 0.009 |
Antiviral | No |
Prediction | 0.906029 |