Chemoinformaics analysis of PINOSYLVIN METHYL ETHER
Molecular Weight | 226.275 | nRot | 3 |
Heavy Atom Molecular Weight | 212.163 | nRig | 13 |
Exact Molecular Weight | 226.099 | nRing | 2 |
Solubility: LogS | -3.537 | nHRing | 0 |
Solubility: LogP | 3.829 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 31 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 17 | No. of Aromatic Carbocycles | 2 |
nHetero | 2 | 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 | 15 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 2 | No. of Arom Bond | 12 |
nHA | 2 | APOL | 35.9891 |
nHD | 1 | BPOL | 15.7809 |
QED | 0.811 |
Synth | 1.843 |
Natural Product Likeliness | 0.533 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.759 |
Pgp-sub | 0.025 |
HIA | 0.009 |
CACO-2 | -4.941 |
MDCK | 0.0000165 |
BBB | 0.364 |
PPB | 0.98515 |
VDSS | 1.778 |
FU | 0.012224 |
CYP1A2-inh | 0.989 |
CYP1A2-sub | 0.889 |
CYP2c19-inh | 0.849 |
CYP2c19-sub | 0.319 |
CYP2c9-inh | 0.5 |
CYP2c9-sub | 0.94 |
CYP2d6-inh | 0.62 |
CYP2d6-sub | 0.928 |
CYP3a4-inh | 0.75 |
CYP3a4-sub | 0.227 |
CL | 11.519 |
T12 | 0.851 |
hERG | 0.191 |
Ames | 0.53 |
ROA | 0.025 |
SkinSen | 0.959 |
Carcinogencity | 0.107 |
EI | 0.976 |
Respiratory | 0.706 |
NR-Aromatase | 0.034 |
Antiviral | No |
Prediction | 0.705785 |