Chemoinformaics analysis of p-Coumaroyl-d-threonine
Molecular Weight | 265.265 | nRot | 5 |
Heavy Atom Molecular Weight | 250.145 | nRig | 9 |
Exact Molecular Weight | 265.095 | nRing | 1 |
Solubility: LogS | -1.418 | nHRing | 0 |
Solubility: LogP | 0.196 | No. of Aliphatic Rings | 0 |
Acid Count | 1 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 34 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 19 | No. of Aromatic Carbocycles | 1 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 15 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 13 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 6 |
No. of Oxygen atom | 5 | No. of Arom Bond | 6 |
nHA | 4 | APOL | 36.8219 |
nHD | 4 | BPOL | 17.3541 |
QED | 0.649 |
Synth | 2.617 |
Natural Product Likeliness | 0.238 |
NR-PPAR-gamma | 0.277 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.855 |
HIA | 0.013 |
CACO-2 | -5.45 |
MDCK | 0.00000694 |
BBB | 0.126 |
PPB | 0.508218 |
VDSS | 0.175 |
FU | 0.550103 |
CYP1A2-inh | 0.008 |
CYP1A2-sub | 0.064 |
CYP2c19-inh | 0.063 |
CYP2c19-sub | 0.054 |
CYP2c9-inh | 0.047 |
CYP2c9-sub | 0.959 |
CYP2d6-inh | 0.008 |
CYP2d6-sub | 0.205 |
CYP3a4-inh | 0.025 |
CYP3a4-sub | 0.049 |
CL | 6.581 |
T12 | 0.928 |
hERG | 0.015 |
Ames | 0.01 |
ROA | 0.011 |
SkinSen | 0.353 |
Carcinogencity | 0.015 |
EI | 0.166 |
Respiratory | 0.017 |
NR-Aromatase | 0.007 |
Antiviral | Yes |
Prediction | 0.815391 |