Chemoinformaics analysis of AVENANTHRAMIDE-E
Molecular Weight | 313.309 | nRot | 5 |
Heavy Atom Molecular Weight | 298.189 | nRig | 15 |
Exact Molecular Weight | 313.095 | nRing | 2 |
Solubility: LogS | -3.573 | nHRing | 0 |
Solubility: LogP | 2.832 | No. of Aliphatic Rings | 0 |
Acid Count | 1 | 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 | 23 | No. of Aromatic Carbocycles | 2 |
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 | 17 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 12 |
No. of Oxygen atom | 5 | No. of Arom Bond | 12 |
nHA | 4 | APOL | 43.5019 |
nHD | 3 | BPOL | 19.0901 |
QED | 0.738 |
Synth | 1.908 |
Natural Product Likeliness | -0.116 |
NR-PPAR-gamma | 0.361 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.001 |
Pgp-sub | 0.021 |
HIA | 0.012 |
CACO-2 | -5.471 |
MDCK | 0.0000113 |
BBB | 0.271 |
PPB | 0.968179 |
VDSS | 0.314 |
FU | 0.025581 |
CYP1A2-inh | 0.192 |
CYP1A2-sub | 0.201 |
CYP2c19-inh | 0.142 |
CYP2c19-sub | 0.055 |
CYP2c9-inh | 0.577 |
CYP2c9-sub | 0.421 |
CYP2d6-inh | 0.047 |
CYP2d6-sub | 0.163 |
CYP3a4-inh | 0.096 |
CYP3a4-sub | 0.103 |
CL | 2.075 |
T12 | 0.928 |
hERG | 0.149 |
Ames | 0.025 |
ROA | 0.376 |
SkinSen | 0.548 |
Carcinogencity | 0.357 |
EI | 0.272 |
Respiratory | 0.915 |
NR-Aromatase | 0.029 |
Antiviral | Yes |
Prediction | 0.649881 |