Chemoinformaics analysis of TETRACOSYL (E)-3-(4-HYDROXY-3-METHOXYPHENYL)PROP-2-ENOATE
Molecular Weight | 530.834 | nRot | 26 |
Heavy Atom Molecular Weight | 472.37 | nRig | 23 |
Exact Molecular Weight | 530.434 | nRing | 1 |
Solubility: LogS | -4.5 | nHRing | 0 |
Solubility: LogP | 3.256 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 96 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 38 | No. of Aromatic Carbocycles | 1 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 58 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 34 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 4 | No. of Arom Bond | 6 |
nHA | 4 | APOL | 98.662 |
nHD | 1 | BPOL | 62.526 |
QED | 0.708 |
Synth | 5.698 |
Natural Product Likeliness | 1.209 |
NR-PPAR-gamma | 0.012 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.973 |
Pgp-sub | 0.001 |
HIA | 0.004 |
CACO-2 | -4.75 |
MDCK | 0.0000226 |
BBB | 0.992 |
PPB | 0.638002 |
VDSS | 2.209 |
FU | 0.375418 |
CYP1A2-inh | 0.062 |
CYP1A2-sub | 0.489 |
CYP2c19-inh | 0.137 |
CYP2c19-sub | 0.969 |
CYP2c9-inh | 0.086 |
CYP2c9-sub | 0.226 |
CYP2d6-inh | 0.841 |
CYP2d6-sub | 0.861 |
CYP3a4-inh | 0.695 |
CYP3a4-sub | 0.899 |
CL | 2.933 |
T12 | 0.111 |
hERG | 0.63 |
Ames | 0.012 |
ROA | 0.839 |
SkinSen | 0.058 |
Carcinogencity | 0.151 |
EI | 0.014 |
Respiratory | 0.963 |
NR-Aromatase | 0.017 |
Antiviral | No |
Prediction | 0.615106 |