Chemoinformaics analysis of Eicosa methyl
Molecular Weight | 511.707 | nRot | 6 |
Heavy Atom Molecular Weight | 466.347 | nRig | 25 |
Exact Molecular Weight | 511.341 | nRing | 3 |
Solubility: LogS | -5.441 | nHRing | 2 |
Solubility: LogP | 5.197 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 82 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 37 | No. of Aromatic Carbocycles | 1 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 2 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 45 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 30 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 3 | No. of Arom Atom | 9 |
No. of Oxygen atom | 4 | No. of Arom Bond | 10 |
nHA | 5 | APOL | 86.6137 |
nHD | 2 | BPOL | 52.3343 |
QED | 0.526 |
Synth | 4.851 |
Natural Product Likeliness | -0.064 |
NR-PPAR-gamma | 0.08 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.989 |
Pgp-sub | 0.001 |
HIA | 0.002 |
CACO-2 | -4.68 |
MDCK | 0.0000273 |
BBB | 0.442 |
PPB | 0.944232 |
VDSS | 0.857 |
FU | 0.0379836 |
CYP1A2-inh | 0.075 |
CYP1A2-sub | 0.158 |
CYP2c19-inh | 0.829 |
CYP2c19-sub | 0.098 |
CYP2c9-inh | 0.762 |
CYP2c9-sub | 0.903 |
CYP2d6-inh | 0.46 |
CYP2d6-sub | 0.426 |
CYP3a4-inh | 0.955 |
CYP3a4-sub | 0.414 |
CL | 9.031 |
T12 | 0.359 |
hERG | 0.033 |
Ames | 0.519 |
ROA | 0.684 |
SkinSen | 0.054 |
Carcinogencity | 0.903 |
EI | 0.008 |
Respiratory | 0.078 |
NR-Aromatase | 0.827 |
Antiviral | Yes |
Prediction | 0.863206 |