Chemoinformaics analysis of ALLYL ALPHA-IONONE
Molecular Weight | 232.367 | nRot | 5 |
Heavy Atom Molecular Weight | 208.175 | nRig | 9 |
Exact Molecular Weight | 232.183 | nRing | 1 |
Solubility: LogS | -5.203 | nHRing | 0 |
Solubility: LogP | 4.791 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 41 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 17 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 16 | 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 | 43.525 |
nHD | 0 | BPOL | 24.945 |
QED | 0.5 |
Synth | 2.901 |
Natural Product Likeliness | 2.055 |
NR-PPAR-gamma | 0.784 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.992 |
Pgp-sub | 0.001 |
HIA | 0.004 |
CACO-2 | -4.599 |
MDCK | 0.0000235 |
BBB | 0.084 |
PPB | 0.950952 |
VDSS | 1.629 |
FU | 0.0199512 |
CYP1A2-inh | 0.423 |
CYP1A2-sub | 0.896 |
CYP2c19-inh | 0.532 |
CYP2c19-sub | 0.913 |
CYP2c9-inh | 0.226 |
CYP2c9-sub | 0.776 |
CYP2d6-inh | 0.497 |
CYP2d6-sub | 0.92 |
CYP3a4-inh | 0.433 |
CYP3a4-sub | 0.504 |
CL | 2.432 |
T12 | 0.499 |
hERG | 0.029 |
Ames | 0.041 |
ROA | 0.523 |
SkinSen | 0.9 |
Carcinogencity | 0.885 |
EI | 0.832 |
Respiratory | 0.96 |
NR-Aromatase | 0.259 |
Antiviral | Yes |
Prediction | 0.864543 |