Chemoinformaics analysis of Ethyl docos-2-enoate
Molecular Weight | 366.63 | nRot | 20 |
Heavy Atom Molecular Weight | 320.262 | nRig | 2 |
Exact Molecular Weight | 366.35 | nRing | 0 |
Solubility: LogS | -7.148 | nHRing | 0 |
Solubility: LogP | 9.467 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 72 | 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 | 46 | 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 | 72.3565 |
nHD | 0 | BPOL | 48.7515 |
QED | 0.123 |
Synth | 2.231 |
Natural Product Likeliness | 0.672 |
NR-PPAR-gamma | 0.053 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.003 |
HIA | 0.002 |
CACO-2 | -4.899 |
MDCK | 0.0000127 |
BBB | 0.04 |
PPB | 0.982009 |
VDSS | 3.506 |
FU | 0.0151073 |
CYP1A2-inh | 0.168 |
CYP1A2-sub | 0.156 |
CYP2c19-inh | 0.321 |
CYP2c19-sub | 0.051 |
CYP2c9-inh | 0.121 |
CYP2c9-sub | 0.951 |
CYP2d6-inh | 0.223 |
CYP2d6-sub | 0.036 |
CYP3a4-inh | 0.278 |
CYP3a4-sub | 0.037 |
CL | 4.73 |
T12 | 0.096 |
hERG | 0.205 |
Ames | 0.005 |
ROA | 0.01 |
SkinSen | 0.976 |
Carcinogencity | 0.084 |
EI | 0.953 |
Respiratory | 0.667 |
NR-Aromatase | 0.175 |
Antiviral | No |
Prediction | 0.548595 |