Chemoinformaics analysis of (E,E)-Pseudoionone
Molecular Weight | 192.302 | nRot | 5 |
Heavy Atom Molecular Weight | 172.142 | nRig | 4 |
Exact Molecular Weight | 192.151 | nRing | 0 |
Solubility: LogS | -2.883 | nHRing | 0 |
Solubility: LogP | 3.33 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 34 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 14 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 20 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 13 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 35.8479 |
nHD | 0 | BPOL | 20.9321 |
QED | 0.367 |
Synth | 2.841 |
Natural Product Likeliness | 2.537 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.896 |
Pgp-sub | 0.013 |
HIA | 0.006 |
CACO-2 | -4.473 |
MDCK | 0.000031 |
BBB | 0.131 |
PPB | 0.918485 |
VDSS | 2.729 |
FU | 0.0642528 |
CYP1A2-inh | 0.629 |
CYP1A2-sub | 0.516 |
CYP2c19-inh | 0.233 |
CYP2c19-sub | 0.888 |
CYP2c9-inh | 0.094 |
CYP2c9-sub | 0.706 |
CYP2d6-inh | 0.025 |
CYP2d6-sub | 0.65 |
CYP3a4-inh | 0.019 |
CYP3a4-sub | 0.38 |
CL | 1.879 |
T12 | 0.766 |
hERG | 0.05 |
Ames | 0.23 |
ROA | 0.124 |
SkinSen | 0.962 |
Carcinogencity | 0.679 |
EI | 0.985 |
Respiratory | 0.96 |
NR-Aromatase | 0.005 |
Antiviral | No |
Prediction | 0.606658 |