Chemoinformaics analysis of 3-Oxo-alpha-ionone
Molecular Weight | 206.285 | nRot | 2 |
Heavy Atom Molecular Weight | 188.141 | nRig | 33 |
Exact Molecular Weight | 206.131 | nRing | 1 |
Solubility: LogS | -3.222 | nHRing | 0 |
Solubility: LogP | 2.682 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 33 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 15 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 18 | 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 | 2 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 35.3163 |
nHD | 0 | BPOL | 19.7937 |
QED | 0.177 |
Synth | 5.459 |
Natural Product Likeliness | 3.058 |
NR-PPAR-gamma | 0.467 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.03 |
Pgp-sub | 0.004 |
HIA | 0.814 |
CACO-2 | -5.189 |
MDCK | 0.0000421 |
BBB | 0.072 |
PPB | 0.902707 |
VDSS | 0.771 |
FU | 0.0929979 |
CYP1A2-inh | 0.001 |
CYP1A2-sub | 0.2 |
CYP2c19-inh | 0.001 |
CYP2c19-sub | 0.745 |
CYP2c9-inh | 0.003 |
CYP2c9-sub | 0.139 |
CYP2d6-inh | 0.001 |
CYP2d6-sub | 0.133 |
CYP3a4-inh | 0.117 |
CYP3a4-sub | 0.096 |
CL | 1.92 |
T12 | 0.042 |
hERG | 0.004 |
Ames | 0.109 |
ROA | 0.162 |
SkinSen | 0.003 |
Carcinogencity | 0.047 |
EI | 0.004 |
Respiratory | 0.205 |
NR-Aromatase | 0.838 |
Antiviral | Yes |
Prediction | 0.602075 |