Chemoinformaics analysis of 1,4-Eicosadiene
Molecular Weight | 278.524 | nRot | 16 |
Heavy Atom Molecular Weight | 240.22 | nRig | 2 |
Exact Molecular Weight | 278.297 | nRing | 0 |
Solubility: LogS | -6.997 | nHRing | 0 |
Solubility: LogP | 8.863 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 58 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 20 | No. of Aromatic Carbocycles | 0 |
nHetero | 0 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 38 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 20 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 0 | No. of Arom Bond | 0 |
nHA | 0 | APOL | 58.7381 |
nHD | 0 | BPOL | 38.1219 |
QED | 0.201 |
Synth | 2.225 |
Natural Product Likeliness | 1.194 |
NR-PPAR-gamma | 0.116 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.001 |
Pgp-sub | 0 |
HIA | 0.012 |
CACO-2 | -4.911 |
MDCK | 0.0000124 |
BBB | 0.076 |
PPB | 1.00839 |
VDSS | 4.691 |
FU | 0.00668418 |
CYP1A2-inh | 0.228 |
CYP1A2-sub | 0.181 |
CYP2c19-inh | 0.388 |
CYP2c19-sub | 0.057 |
CYP2c9-inh | 0.122 |
CYP2c9-sub | 0.967 |
CYP2d6-inh | 0.575 |
CYP2d6-sub | 0.507 |
CYP3a4-inh | 0.497 |
CYP3a4-sub | 0.046 |
CL | 3.269 |
T12 | 0.157 |
hERG | 0.144 |
Ames | 0.009 |
ROA | 0.011 |
SkinSen | 0.973 |
Carcinogencity | 0.05 |
EI | 0.945 |
Respiratory | 0.261 |
NR-Aromatase | 0.022 |
Antiviral | No |
Prediction | 0.58701 |