Chemoinformaics analysis of TETRACOSYL OCTADECANOATE
Molecular Weight | 621.132 | nRot | 39 |
Heavy Atom Molecular Weight | 536.46 | nRig | 23 |
Exact Molecular Weight | 620.647 | nRing | 0 |
Solubility: LogS | -4.359 | nHRing | 0 |
Solubility: LogP | 3.187 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 128 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 44 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 84 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 42 | 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 | 127.755 |
nHD | 0 | BPOL | 86.8734 |
QED | 0.759 |
Synth | 5.664 |
Natural Product Likeliness | 1.085 |
NR-PPAR-gamma | 0.007 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.872 |
Pgp-sub | 0.034 |
HIA | 0.002 |
CACO-2 | -4.73 |
MDCK | 0.0000248 |
BBB | 0.99 |
PPB | 0.598571 |
VDSS | 2.327 |
FU | 0.366704 |
CYP1A2-inh | 0.055 |
CYP1A2-sub | 0.468 |
CYP2c19-inh | 0.145 |
CYP2c19-sub | 0.969 |
CYP2c9-inh | 0.105 |
CYP2c9-sub | 0.246 |
CYP2d6-inh | 0.719 |
CYP2d6-sub | 0.861 |
CYP3a4-inh | 0.657 |
CYP3a4-sub | 0.913 |
CL | 7.993 |
T12 | 0.091 |
hERG | 0.624 |
Ames | 0.02 |
ROA | 0.829 |
SkinSen | 0.053 |
Carcinogencity | 0.178 |
EI | 0.014 |
Respiratory | 0.961 |
NR-Aromatase | 0.038 |
Antiviral | No |
Prediction | 0.547642 |