Chemoinformaics analysis of Avicularin
Molecular Weight | 434.353 | nRot | 4 |
Heavy Atom Molecular Weight | 416.209 | nRig | 23 |
Exact Molecular Weight | 434.085 | nRing | 4 |
Solubility: LogS | -3.944 | nHRing | 2 |
Solubility: LogP | 0.341 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 49 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 31 | No. of Aromatic Carbocycles | 2 |
nHetero | 11 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 18 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 20 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 16 |
No. of Oxygen atom | 11 | No. of Arom Bond | 17 |
nHA | 11 | APOL | 54.2243 |
nHD | 7 | BPOL | 24.1337 |
QED | 0.276 |
Synth | 3.836 |
Natural Product Likeliness | 2.213 |
NR-PPAR-gamma | 0.939 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.004 |
Pgp-sub | 0.216 |
HIA | 0.677 |
CACO-2 | -6.145 |
MDCK | 0.00000723 |
BBB | 0.019 |
PPB | 0.88195 |
VDSS | 0.879 |
FU | 0.129827 |
CYP1A2-inh | 0.111 |
CYP1A2-sub | 0.048 |
CYP2c19-inh | 0.017 |
CYP2c19-sub | 0.048 |
CYP2c9-inh | 0.052 |
CYP2c9-sub | 0.391 |
CYP2d6-inh | 0.111 |
CYP2d6-sub | 0.187 |
CYP3a4-inh | 0.122 |
CYP3a4-sub | 0.018 |
CL | 6.769 |
T12 | 0.886 |
hERG | 0.015 |
Ames | 0.808 |
ROA | 0.088 |
SkinSen | 0.326 |
Carcinogencity | 0.06 |
EI | 0.27 |
Respiratory | 0.03 |
NR-Aromatase | 0.906 |
Antiviral | Yes |
Prediction | 0.813093 |