Chemoinformaics analysis of AURANTIAMIDE
Molecular Weight | 402.494 | nRot | 9 |
Heavy Atom Molecular Weight | 376.286 | nRig | 20 |
Exact Molecular Weight | 402.194 | nRing | 3 |
Solubility: LogS | -4.187 | nHRing | 0 |
Solubility: LogP | 3.153 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 56 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 30 | No. of Aromatic Carbocycles | 3 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 26 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 25 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 18 |
No. of Oxygen atom | 3 | No. of Arom Bond | 18 |
nHA | 3 | APOL | 63.6926 |
nHD | 3 | BPOL | 28.9594 |
QED | 0.515 |
Synth | 2.527 |
Natural Product Likeliness | -0.19 |
NR-PPAR-gamma | 0.386 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.044 |
Pgp-sub | 0.057 |
HIA | 0.907 |
CACO-2 | -5.087 |
MDCK | 0.000182933 |
BBB | 0.211 |
PPB | 0.971271 |
VDSS | 0.821 |
FU | 0.0256955 |
CYP1A2-inh | 0.305 |
CYP1A2-sub | 0.059 |
CYP2c19-inh | 0.769 |
CYP2c19-sub | 0.072 |
CYP2c9-inh | 0.918 |
CYP2c9-sub | 0.128 |
CYP2d6-inh | 0.138 |
CYP2d6-sub | 0.245 |
CYP3a4-inh | 0.901 |
CYP3a4-sub | 0.463 |
CL | 4.479 |
T12 | 0.671 |
hERG | 0.362 |
Ames | 0.259 |
ROA | 0.047 |
SkinSen | 0.168 |
Carcinogencity | 0.295 |
EI | 0.009 |
Respiratory | 0.012 |
NR-Aromatase | 0.03 |
Antiviral | Yes |
Prediction | 0.537183 |