Chemoinformaics analysis of Zeylanonol
Molecular Weight | 456.711 | nRot | 0 |
Heavy Atom Molecular Weight | 408.327 | nRig | 28 |
Exact Molecular Weight | 456.36 | nRing | 5 |
Solubility: LogS | -4.483 | nHRing | 0 |
Solubility: LogP | 4.235 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 81 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 33 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 5 |
No. of Hydrogen atom | 48 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 30 | No. of Saturated Rings | 5 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 3 | No. of Arom Bond | 0 |
nHA | 3 | APOL | 84.5121 |
nHD | 1 | BPOL | 49.8899 |
QED | 0.446 |
Synth | 5.077 |
Natural Product Likeliness | 2.87 |
NR-PPAR-gamma | 0.016 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.839 |
Pgp-sub | 0.001 |
HIA | 0.043 |
CACO-2 | -5.151 |
MDCK | 0.0000121 |
BBB | 0.955 |
PPB | 0.835226 |
VDSS | 0.867 |
FU | 0.0907049 |
CYP1A2-inh | 0.02 |
CYP1A2-sub | 0.487 |
CYP2c19-inh | 0.04 |
CYP2c19-sub | 0.948 |
CYP2c9-inh | 0.139 |
CYP2c9-sub | 0.094 |
CYP2d6-inh | 0.008 |
CYP2d6-sub | 0.171 |
CYP3a4-inh | 0.796 |
CYP3a4-sub | 0.634 |
CL | 11.246 |
T12 | 0.482 |
hERG | 0.049 |
Ames | 0.015 |
ROA | 0.665 |
SkinSen | 0.167 |
Carcinogencity | 0.187 |
EI | 0.014 |
Respiratory | 0.973 |
NR-Aromatase | 0.704 |
Antiviral | No |
Prediction | 0.659446 |