Chemoinformaics analysis of Ethyl eicosenoate
Molecular Weight | 338.576 | nRot | 18 |
Heavy Atom Molecular Weight | 296.24 | nRig | 2 |
Exact Molecular Weight | 338.318 | nRing | 0 |
Solubility: LogS | -6.994 | nHRing | 0 |
Solubility: LogP | 8.675 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 66 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 24 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 42 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 22 | 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 | 66.3493 |
nHD | 0 | BPOL | 44.7387 |
QED | 0.148 |
Synth | 2.199 |
Natural Product Likeliness | 0.728 |
NR-PPAR-gamma | 0.057 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.003 |
HIA | 0.002 |
CACO-2 | -4.799 |
MDCK | 0.0000149 |
BBB | 0.065 |
PPB | 0.979617 |
VDSS | 3.14 |
FU | 0.0164129 |
CYP1A2-inh | 0.303 |
CYP1A2-sub | 0.164 |
CYP2c19-inh | 0.408 |
CYP2c19-sub | 0.054 |
CYP2c9-inh | 0.187 |
CYP2c9-sub | 0.943 |
CYP2d6-inh | 0.238 |
CYP2d6-sub | 0.045 |
CYP3a4-inh | 0.322 |
CYP3a4-sub | 0.047 |
CL | 4.959 |
T12 | 0.136 |
hERG | 0.184 |
Ames | 0.005 |
ROA | 0.013 |
SkinSen | 0.973 |
Carcinogencity | 0.111 |
EI | 0.967 |
Respiratory | 0.616 |
NR-Aromatase | 0.164 |
Antiviral | No |
Prediction | 0.564333 |