Chemoinformaics analysis of N-trans-feruloyl tyramine
Molecular Weight | 313.353 | nRot | 6 |
Heavy Atom Molecular Weight | 294.201 | nRig | 14 |
Exact Molecular Weight | 313.131 | nRing | 2 |
Solubility: LogS | -3.054 | nHRing | 0 |
Solubility: LogP | 2.538 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 42 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 23 | No. of Aromatic Carbocycles | 2 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 19 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 18 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 12 |
No. of Oxygen atom | 4 | No. of Arom Bond | 12 |
nHA | 4 | APOL | 47.0371 |
nHD | 3 | BPOL | 22.2349 |
QED | 0.716 |
Synth | 1.987 |
Natural Product Likeliness | 0.324 |
NR-PPAR-gamma | 0.026 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.035 |
Pgp-sub | 0.108 |
HIA | 0.009 |
CACO-2 | -4.86 |
MDCK | 0.0000137 |
BBB | 0.111 |
PPB | 0.968329 |
VDSS | 0.567 |
FU | 0.0180034 |
CYP1A2-inh | 0.88 |
CYP1A2-sub | 0.789 |
CYP2c19-inh | 0.736 |
CYP2c19-sub | 0.095 |
CYP2c9-inh | 0.742 |
CYP2c9-sub | 0.947 |
CYP2d6-inh | 0.739 |
CYP2d6-sub | 0.905 |
CYP3a4-inh | 0.584 |
CYP3a4-sub | 0.321 |
CL | 12.482 |
T12 | 0.929 |
hERG | 0.255 |
Ames | 0.228 |
ROA | 0.269 |
SkinSen | 0.94 |
Carcinogencity | 0.507 |
EI | 0.113 |
Respiratory | 0.475 |
NR-Aromatase | 0.246 |
Antiviral | Yes |
Prediction | 0.543169 |