Chemoinformaics analysis of Anethole
Molecular Weight | 148.205 | nRot | 2 |
Heavy Atom Molecular Weight | 136.109 | nRig | 7 |
Exact Molecular Weight | 148.089 | nRing | 1 |
Solubility: LogS | -3.558 | nHRing | 0 |
Solubility: LogP | 3.275 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 23 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 11 | No. of Aromatic Carbocycles | 1 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 12 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 10 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 1 | No. of Arom Bond | 6 |
nHA | 1 | APOL | 25.5035 |
nHD | 0 | BPOL | 13.7745 |
QED | 0.626 |
Synth | 1.653 |
Natural Product Likeliness | 0.354 |
NR-PPAR-gamma | 0.002 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.051 |
Pgp-sub | 0.007 |
HIA | 0.005 |
CACO-2 | -4.44 |
MDCK | 0.0000216 |
BBB | 0.643 |
PPB | 0.949951 |
VDSS | 2.879 |
FU | 0.052312 |
CYP1A2-inh | 0.973 |
CYP1A2-sub | 0.957 |
CYP2c19-inh | 0.707 |
CYP2c19-sub | 0.832 |
CYP2c9-inh | 0.173 |
CYP2c9-sub | 0.92 |
CYP2d6-inh | 0.442 |
CYP2d6-sub | 0.929 |
CYP3a4-inh | 0.105 |
CYP3a4-sub | 0.556 |
CL | 11.146 |
T12 | 0.638 |
hERG | 0.095 |
Ames | 0.145 |
ROA | 0.025 |
SkinSen | 0.958 |
Carcinogencity | 0.482 |
EI | 0.991 |
Respiratory | 0.221 |
NR-Aromatase | 0.012 |
Antiviral | No |
Prediction | 0.908744 |