Chemoinformaics analysis of AVENANTHRAMIDE-A
Molecular Weight | 299.282 | nRot | 4 |
Heavy Atom Molecular Weight | 286.178 | nRig | 15 |
Exact Molecular Weight | 299.079 | nRing | 2 |
Solubility: LogS | -3.363 | nHRing | 0 |
Solubility: LogP | 2.597 | No. of Aliphatic Rings | 0 |
Acid Count | 1 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 35 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 22 | No. of Aromatic Carbocycles | 2 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 13 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 16 | 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 | 40.4983 |
nHD | 4 | BPOL | 15.3477 |
QED | 0.512 |
Synth | 2.023 |
Natural Product Likeliness | -0.072 |
NR-PPAR-gamma | 0.022 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.04 |
HIA | 0.035 |
CACO-2 | -5.723 |
MDCK | 0.00000754 |
BBB | 0.055 |
PPB | 0.961114 |
VDSS | 0.271 |
FU | 0.0376535 |
CYP1A2-inh | 0.152 |
CYP1A2-sub | 0.047 |
CYP2c19-inh | 0.12 |
CYP2c19-sub | 0.044 |
CYP2c9-inh | 0.445 |
CYP2c9-sub | 0.635 |
CYP2d6-inh | 0.055 |
CYP2d6-sub | 0.168 |
CYP3a4-inh | 0.336 |
CYP3a4-sub | 0.07 |
CL | 4.499 |
T12 | 0.932 |
hERG | 0.155 |
Ames | 0.014 |
ROA | 0.341 |
SkinSen | 0.722 |
Carcinogencity | 0.163 |
EI | 0.4 |
Respiratory | 0.744 |
NR-Aromatase | 0.015 |
Antiviral | Yes |
Prediction | 0.77723 |