Chemoinformaics analysis of D-L-Alpha-Ionone
Molecular Weight | 192.302 | nRot | 2 |
Heavy Atom Molecular Weight | 172.142 | nRig | 8 |
Exact Molecular Weight | 192.151 | nRing | 1 |
Solubility: LogS | -3.816 | nHRing | 0 |
Solubility: LogP | 3.535 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
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 | 0.61 |
Synth | 2.719 |
Natural Product Likeliness | 2.09 |
NR-PPAR-gamma | 0.173 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.962 |
Pgp-sub | 0.002 |
HIA | 0.005 |
CACO-2 | -4.615 |
MDCK | 0.0000233 |
BBB | 0.107 |
PPB | 0.938446 |
VDSS | 2.526 |
FU | 0.063162 |
CYP1A2-inh | 0.446 |
CYP1A2-sub | 0.869 |
CYP2c19-inh | 0.365 |
CYP2c19-sub | 0.922 |
CYP2c9-inh | 0.083 |
CYP2c9-sub | 0.798 |
CYP2d6-inh | 0.301 |
CYP2d6-sub | 0.871 |
CYP3a4-inh | 0.027 |
CYP3a4-sub | 0.586 |
CL | 1.704 |
T12 | 0.611 |
hERG | 0.029 |
Ames | 0.089 |
ROA | 0.497 |
SkinSen | 0.805 |
Carcinogencity | 0.815 |
EI | 0.923 |
Respiratory | 0.973 |
NR-Aromatase | 0.24 |
Antiviral | Yes |
Prediction | 0.54998 |