Chemoinformaics analysis of AVENANTHRAMIDE-D
Molecular Weight | 283.283 | nRot | 4 |
Heavy Atom Molecular Weight | 270.179 | nRig | 15 |
Exact Molecular Weight | 283.084 | nRing | 2 |
Solubility: LogS | -3.382 | nHRing | 0 |
Solubility: LogP | 2.934 | No. of Aliphatic Rings | 0 |
Acid Count | 1 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 34 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 21 | No. of Aromatic Carbocycles | 2 |
nHetero | 5 | 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 | 4 | No. of Arom Bond | 12 |
nHA | 3 | APOL | 39.6963 |
nHD | 3 | BPOL | 15.3477 |
QED | 0.753 |
Synth | 1.813 |
Natural Product Likeliness | -0.264 |
NR-PPAR-gamma | 0.063 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.008 |
HIA | 0.067 |
CACO-2 | -5.476 |
MDCK | 0.0000106 |
BBB | 0.378 |
PPB | 0.965033 |
VDSS | 0.226 |
FU | 0.0248568 |
CYP1A2-inh | 0.229 |
CYP1A2-sub | 0.049 |
CYP2c19-inh | 0.191 |
CYP2c19-sub | 0.05 |
CYP2c9-inh | 0.534 |
CYP2c9-sub | 0.621 |
CYP2d6-inh | 0.027 |
CYP2d6-sub | 0.152 |
CYP3a4-inh | 0.123 |
CYP3a4-sub | 0.092 |
CL | 1.303 |
T12 | 0.915 |
hERG | 0.186 |
Ames | 0.014 |
ROA | 0.436 |
SkinSen | 0.722 |
Carcinogencity | 0.121 |
EI | 0.561 |
Respiratory | 0.839 |
NR-Aromatase | 0.014 |
Antiviral | Yes |
Prediction | 0.669584 |