Chemoinformaics analysis of p-Coumaroyltyramine
Molecular Weight | 283.327 | nRot | 5 |
Heavy Atom Molecular Weight | 266.191 | nRig | 20 |
Exact Molecular Weight | 283.121 | nRing | 2 |
Solubility: LogS | -3.041 | nHRing | 0 |
Solubility: LogP | 0.691 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 38 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 21 | No. of Aromatic Carbocycles | 2 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 17 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 17 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 12 |
No. of Oxygen atom | 3 | No. of Arom Bond | 12 |
nHA | 3 | APOL | 43.2315 |
nHD | 3 | BPOL | 18.4925 |
QED | 0.314 |
Synth | 3.736 |
Natural Product Likeliness | 1.427 |
NR-PPAR-gamma | 0.551 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.008 |
Pgp-sub | 0 |
HIA | 0.328 |
CACO-2 | -5.694 |
MDCK | 0.0000123 |
BBB | 0.101 |
PPB | 0.875346 |
VDSS | 0.549 |
FU | 0.0649121 |
CYP1A2-inh | 0.697 |
CYP1A2-sub | 0.255 |
CYP2c19-inh | 0.051 |
CYP2c19-sub | 0.049 |
CYP2c9-inh | 0.241 |
CYP2c9-sub | 0.155 |
CYP2d6-inh | 0.176 |
CYP2d6-sub | 0.104 |
CYP3a4-inh | 0.13 |
CYP3a4-sub | 0.113 |
CL | 0.929 |
T12 | 0.626 |
hERG | 0.014 |
Ames | 0.924 |
ROA | 0.107 |
SkinSen | 0.691 |
Carcinogencity | 0.092 |
EI | 0.036 |
Respiratory | 0.398 |
NR-Aromatase | 0.32 |
Antiviral | Yes |
Prediction | 0.660445 |