Chemoinformaics analysis of AVENANTHRAMIDE-B
Molecular Weight | 329.308 | nRot | 5 |
Heavy Atom Molecular Weight | 314.188 | nRig | 15 |
Exact Molecular Weight | 329.09 | nRing | 2 |
Solubility: LogS | -3.422 | nHRing | 0 |
Solubility: LogP | 2.484 | No. of Aliphatic Rings | 0 |
Acid Count | 1 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 39 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 24 | No. of Aromatic Carbocycles | 2 |
nHetero | 7 | 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 | 6 | No. of Arom Bond | 12 |
nHA | 5 | APOL | 44.3039 |
nHD | 4 | BPOL | 19.0901 |
QED | 0.494 |
Synth | 2.104 |
Natural Product Likeliness | 0.155 |
NR-PPAR-gamma | 0.108 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.001 |
Pgp-sub | 0.225 |
HIA | 0.015 |
CACO-2 | -5.751 |
MDCK | 0.00000763 |
BBB | 0.044 |
PPB | 0.968614 |
VDSS | 0.36 |
FU | 0.035514 |
CYP1A2-inh | 0.125 |
CYP1A2-sub | 0.159 |
CYP2c19-inh | 0.089 |
CYP2c19-sub | 0.048 |
CYP2c9-inh | 0.419 |
CYP2c9-sub | 0.461 |
CYP2d6-inh | 0.058 |
CYP2d6-sub | 0.182 |
CYP3a4-inh | 0.131 |
CYP3a4-sub | 0.077 |
CL | 5.285 |
T12 | 0.937 |
hERG | 0.098 |
Ames | 0.022 |
ROA | 0.265 |
SkinSen | 0.59 |
Carcinogencity | 0.404 |
EI | 0.195 |
Respiratory | 0.829 |
NR-Aromatase | 0.026 |
Antiviral | Yes |
Prediction | 0.772285 |