Chemoinformaics analysis of Heneicosanoic acid Methyl Ester
Molecular Weight | 340.592 | nRot | 19 |
Heavy Atom Molecular Weight | 296.24 | nRig | 1 |
Exact Molecular Weight | 340.334 | nRing | 0 |
Solubility: LogS | -7.119 | nHRing | 0 |
Solubility: LogP | 9.28 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 68 | 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 | 44 | 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 | 67.6829 |
nHD | 0 | BPOL | 46.7451 |
QED | 0.179 |
Synth | 1.754 |
Natural Product Likeliness | 0.201 |
NR-PPAR-gamma | 0.102 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.001 |
HIA | 0.003 |
CACO-2 | -5.006 |
MDCK | 0.00000997 |
BBB | 0.081 |
PPB | 0.970566 |
VDSS | 3.294 |
FU | 0.0126642 |
CYP1A2-inh | 0.14 |
CYP1A2-sub | 0.177 |
CYP2c19-inh | 0.265 |
CYP2c19-sub | 0.061 |
CYP2c9-inh | 0.089 |
CYP2c9-sub | 0.958 |
CYP2d6-inh | 0.274 |
CYP2d6-sub | 0.036 |
CYP3a4-inh | 0.269 |
CYP3a4-sub | 0.036 |
CL | 4.635 |
T12 | 0.118 |
hERG | 0.401 |
Ames | 0.006 |
ROA | 0.016 |
SkinSen | 0.966 |
Carcinogencity | 0.039 |
EI | 0.937 |
Respiratory | 0.882 |
NR-Aromatase | 0.051 |
Antiviral | No |
Prediction | 0.594267 |