Chemoinformaics analysis of Apiole
Molecular Weight | 222.24 | nRot | 4 |
Heavy Atom Molecular Weight | 208.128 | nRig | 11 |
Exact Molecular Weight | 222.089 | nRing | 2 |
Solubility: LogS | -2.885 | nHRing | 1 |
Solubility: LogP | 2.472 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 30 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 16 | No. of Aromatic Carbocycles | 1 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 14 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 12 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 4 | No. of Arom Bond | 6 |
nHA | 4 | APOL | 32.5831 |
nHD | 0 | BPOL | 20.9889 |
QED | 0.731 |
Synth | 2.556 |
Natural Product Likeliness | 0.951 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.057 |
Pgp-sub | 0 |
HIA | 0.002 |
CACO-2 | -4.479 |
MDCK | 0.0000239 |
BBB | 0.368 |
PPB | 0.890192 |
VDSS | 1.072 |
FU | 0.0548546 |
CYP1A2-inh | 0.972 |
CYP1A2-sub | 0.909 |
CYP2c19-inh | 0.899 |
CYP2c19-sub | 0.867 |
CYP2c9-inh | 0.094 |
CYP2c9-sub | 0.908 |
CYP2d6-inh | 0.917 |
CYP2d6-sub | 0.92 |
CYP3a4-inh | 0.914 |
CYP3a4-sub | 0.45 |
CL | 9.772 |
T12 | 0.521 |
hERG | 0.02 |
Ames | 0.045 |
ROA | 0.022 |
SkinSen | 0.895 |
Carcinogencity | 0.939 |
EI | 0.832 |
Respiratory | 0.235 |
NR-Aromatase | 0.145 |
Antiviral | No |
Prediction | 0.604856 |