Chemoinformaics analysis of fatty acid(c12-c24)
Molecular Weight | 909.39 | nRot | 40 |
Heavy Atom Molecular Weight | 816.654 | nRig | 7 |
Exact Molecular Weight | 908.689 | nRing | 0 |
Solubility: LogS | -5.384 | nHRing | 0 |
Solubility: LogP | 6.699 | No. of Aliphatic Rings | 0 |
Acid Count | 3 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 158 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 66 | No. of Aromatic Carbocycles | 0 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 92 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 60 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 6 | No. of Arom Bond | 0 |
nHA | 3 | APOL | 166.357 |
nHD | 3 | BPOL | 94.899 |
QED | 0.367 |
Synth | 3.199 |
Natural Product Likeliness | 1.021 |
NR-PPAR-gamma | 0.983 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.011 |
HIA | 0.009 |
CACO-2 | -4.63 |
MDCK | 0.00000744 |
BBB | 0.404 |
PPB | 0.838766 |
VDSS | 0.748 |
FU | 0.0497194 |
CYP1A2-inh | 0.065 |
CYP1A2-sub | 0.095 |
CYP2c19-inh | 0.018 |
CYP2c19-sub | 0.048 |
CYP2c9-inh | 0.038 |
CYP2c9-sub | 0.979 |
CYP2d6-inh | 0.011 |
CYP2d6-sub | 0.128 |
CYP3a4-inh | 0.378 |
CYP3a4-sub | 0.024 |
CL | 9.988 |
T12 | 0.633 |
hERG | 0 |
Ames | 0.802 |
ROA | 0 |
SkinSen | 0.984 |
Carcinogencity | 0.185 |
EI | 0.98 |
Respiratory | 0.751 |
NR-Aromatase | 0.017 |
Antiviral | Yes |
Prediction | 0.659426 |