Chemoinformaics analysis of Amoenin
Molecular Weight | 720.768 | nRot | 11 |
Heavy Atom Molecular Weight | 676.416 | nRig | 34 |
Exact Molecular Weight | 720.278 | nRing | 6 |
Solubility: LogS | -4.022 | nHRing | 1 |
Solubility: LogP | 2.482 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 4 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 96 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 52 | No. of Aromatic Carbocycles | 4 |
nHetero | 13 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 44 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 39 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 24 |
No. of Oxygen atom | 13 | No. of Arom Bond | 24 |
nHA | 13 | APOL | 104.895 |
nHD | 8 | BPOL | 52.8211 |
QED | 0.111 |
Synth | 4.987 |
Natural Product Likeliness | 1.446 |
NR-PPAR-gamma | 0.964 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.065 |
Pgp-sub | 0.244 |
HIA | 0.953 |
CACO-2 | -6.337 |
MDCK | 0.00000616 |
BBB | 0.017 |
PPB | 0.950459 |
VDSS | 0.496 |
FU | 0.0628536 |
CYP1A2-inh | 0.008 |
CYP1A2-sub | 0.872 |
CYP2c19-inh | 0.01 |
CYP2c19-sub | 0.46 |
CYP2c9-inh | 0.089 |
CYP2c9-sub | 0.365 |
CYP2d6-inh | 0.005 |
CYP2d6-sub | 0.628 |
CYP3a4-inh | 0.265 |
CYP3a4-sub | 0.913 |
CL | 10.762 |
T12 | 0.447 |
hERG | 0.113 |
Ames | 0.061 |
ROA | 0.505 |
SkinSen | 0.481 |
Carcinogencity | 0.011 |
EI | 0.024 |
Respiratory | 0.023 |
NR-Aromatase | 0.857 |
Antiviral | Yes |
Prediction | 0.935892 |