Chemoinformaics analysis of Docosanoic acid
Molecular Weight | 340.592 | nRot | 20 |
Heavy Atom Molecular Weight | 296.24 | nRig | 1 |
Exact Molecular Weight | 340.334 | nRing | 0 |
Solubility: LogS | -6.555 | nHRing | 0 |
Solubility: LogP | 9.198 | No. of Aliphatic Rings | 0 |
Acid Count | 1 | 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 | 1 | APOL | 67.6829 |
nHD | 1 | BPOL | 45.0091 |
QED | 0.229 |
Synth | 1.663 |
Natural Product Likeliness | 0.289 |
NR-PPAR-gamma | 0.975 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0 |
HIA | 0.005 |
CACO-2 | -5.14 |
MDCK | 0.0000137 |
BBB | 0.01 |
PPB | 0.989746 |
VDSS | 1.13 |
FU | 0.0074633 |
CYP1A2-inh | 0.141 |
CYP1A2-sub | 0.165 |
CYP2c19-inh | 0.242 |
CYP2c19-sub | 0.058 |
CYP2c9-inh | 0.069 |
CYP2c9-sub | 0.994 |
CYP2d6-inh | 0.02 |
CYP2d6-sub | 0.031 |
CYP3a4-inh | 0.062 |
CYP3a4-sub | 0.009 |
CL | 2.648 |
T12 | 0.272 |
hERG | 0.14 |
Ames | 0.005 |
ROA | 0.016 |
SkinSen | 0.95 |
Carcinogencity | 0.035 |
EI | 0.933 |
Respiratory | 0.877 |
NR-Aromatase | 0.107 |
Antiviral | No |
Prediction | 0.591027 |