Chemoinformaics analysis of Ethyl docosanoate
Molecular Weight | 368.646 | nRot | 21 |
Heavy Atom Molecular Weight | 320.262 | nRig | 1 |
Exact Molecular Weight | 368.365 | nRing | 0 |
Solubility: LogS | -7.264 | nHRing | 0 |
Solubility: LogP | 9.898 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 74 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 26 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 48 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 24 | 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 | 73.6901 |
nHD | 0 | BPOL | 50.7579 |
QED | 0.15 |
Synth | 1.781 |
Natural Product Likeliness | 0.094 |
NR-PPAR-gamma | 0.089 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.001 |
HIA | 0.002 |
CACO-2 | -5.024 |
MDCK | 0.0000091 |
BBB | 0.028 |
PPB | 0.971608 |
VDSS | 3.229 |
FU | 0.0119828 |
CYP1A2-inh | 0.108 |
CYP1A2-sub | 0.158 |
CYP2c19-inh | 0.237 |
CYP2c19-sub | 0.053 |
CYP2c9-inh | 0.079 |
CYP2c9-sub | 0.955 |
CYP2d6-inh | 0.27 |
CYP2d6-sub | 0.022 |
CYP3a4-inh | 0.236 |
CYP3a4-sub | 0.035 |
CL | 4.443 |
T12 | 0.082 |
hERG | 0.396 |
Ames | 0.005 |
ROA | 0.019 |
SkinSen | 0.969 |
Carcinogencity | 0.034 |
EI | 0.929 |
Respiratory | 0.867 |
NR-Aromatase | 0.093 |
Antiviral | No |
Prediction | 0.583961 |