Chemoinformaics analysis of Paradol
Molecular Weight | 278.392 | nRot | 10 |
Heavy Atom Molecular Weight | 252.184 | nRig | 7 |
Exact Molecular Weight | 278.188 | nRing | 1 |
Solubility: LogS | -3.916 | nHRing | 0 |
Solubility: LogP | 3.88 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 46 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 20 | No. of Aromatic Carbocycles | 1 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 26 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 17 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 3 | No. of Arom Bond | 6 |
nHA | 3 | APOL | 48.1326 |
nHD | 1 | BPOL | 28.6874 |
QED | 0.65 |
Synth | 1.929 |
Natural Product Likeliness | 0.982 |
NR-PPAR-gamma | 0.954 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.896 |
Pgp-sub | 0.008 |
HIA | 0.004 |
CACO-2 | -4.694 |
MDCK | 0.000018 |
BBB | 0.906 |
PPB | 0.965811 |
VDSS | 0.891 |
FU | 0.015492 |
CYP1A2-inh | 0.917 |
CYP1A2-sub | 0.932 |
CYP2c19-inh | 0.832 |
CYP2c19-sub | 0.587 |
CYP2c9-inh | 0.625 |
CYP2c9-sub | 0.933 |
CYP2d6-inh | 0.732 |
CYP2d6-sub | 0.918 |
CYP3a4-inh | 0.665 |
CYP3a4-sub | 0.186 |
CL | 11.579 |
T12 | 0.908 |
hERG | 0.096 |
Ames | 0.07 |
ROA | 0.045 |
SkinSen | 0.539 |
Carcinogencity | 0.092 |
EI | 0.947 |
Respiratory | 0.629 |
NR-Aromatase | 0.219 |
Antiviral | Yes |
Prediction | 0.761041 |