Chemoinformaics analysis of Ethyl octanoate
Molecular Weight | 172.268 | nRot | 7 |
Heavy Atom Molecular Weight | 152.108 | nRig | 12 |
Exact Molecular Weight | 172.146 | nRing | 0 |
Solubility: LogS | -3.647 | nHRing | 0 |
Solubility: LogP | 3.72 | 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 | 12 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 20 | 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 | 2 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 31.6399 |
nHD | 0 | BPOL | 22.6681 |
QED | 0.508 |
Synth | 4.589 |
Natural Product Likeliness | 2.434 |
NR-PPAR-gamma | 0.715 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.021 |
Pgp-sub | 0 |
HIA | 0.006 |
CACO-2 | -4.489 |
MDCK | 0.0000147 |
BBB | 0.957 |
PPB | 0.711866 |
VDSS | 4.977 |
FU | 0.137859 |
CYP1A2-inh | 0.171 |
CYP1A2-sub | 0.729 |
CYP2c19-inh | 0.071 |
CYP2c19-sub | 0.857 |
CYP2c9-inh | 0.099 |
CYP2c9-sub | 0.162 |
CYP2d6-inh | 0.31 |
CYP2d6-sub | 0.286 |
CYP3a4-inh | 0.756 |
CYP3a4-sub | 0.521 |
CL | 10.12 |
T12 | 0.212 |
hERG | 0.004 |
Ames | 0.084 |
ROA | 0.05 |
SkinSen | 0.498 |
Carcinogencity | 0.789 |
EI | 0.082 |
Respiratory | 0.855 |
NR-Aromatase | 0.092 |
Antiviral | No |
Prediction | 0.921474 |