Chemoinformaics analysis of Ethyl decanoate
Molecular Weight | 200.322 | nRot | 9 |
Heavy Atom Molecular Weight | 176.13 | nRig | 18 |
Exact Molecular Weight | 200.178 | nRing | 0 |
Solubility: LogS | -2.498 | nHRing | 0 |
Solubility: LogP | 2.632 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 38 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 14 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 12 | 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 | 37.647 |
nHD | 0 | BPOL | 26.681 |
QED | 0.579 |
Synth | 4.773 |
Natural Product Likeliness | 2.72 |
NR-PPAR-gamma | 0.139 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.575 |
Pgp-sub | 0.002 |
HIA | 0.006 |
CACO-2 | -4.657 |
MDCK | 0.000017 |
BBB | 0.97 |
PPB | 0.598509 |
VDSS | 1.142 |
FU | 0.419655 |
CYP1A2-inh | 0.025 |
CYP1A2-sub | 0.352 |
CYP2c19-inh | 0.055 |
CYP2c19-sub | 0.901 |
CYP2c9-inh | 0.023 |
CYP2c9-sub | 0.135 |
CYP2d6-inh | 0.006 |
CYP2d6-sub | 0.095 |
CYP3a4-inh | 0.849 |
CYP3a4-sub | 0.67 |
CL | 14.973 |
T12 | 0.187 |
hERG | 0.001 |
Ames | 0.01 |
ROA | 0.788 |
SkinSen | 0.031 |
Carcinogencity | 0.538 |
EI | 0.059 |
Respiratory | 0.939 |
NR-Aromatase | 0.071 |
Antiviral | Yes |
Prediction | 0.679033 |