Chemoinformaics analysis of 2-Methyl-6-methylene-1,7-octadien-3-one
Molecular Weight | 150.221 | nRot | 5 |
Heavy Atom Molecular Weight | 136.109 | nRig | 4 |
Exact Molecular Weight | 150.104 | nRing | 0 |
Solubility: LogS | -2.231 | nHRing | 0 |
Solubility: LogP | 2.203 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 25 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 11 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | 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 | 10 | 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 | 26.8371 |
nHD | 0 | BPOL | 14.9129 |
QED | 0.435 |
Synth | 3.302 |
Natural Product Likeliness | 2.008 |
NR-PPAR-gamma | 0.544 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.668 |
Pgp-sub | 0 |
HIA | 0.002 |
CACO-2 | -4.532 |
MDCK | 0.0000577 |
BBB | 0.599 |
PPB | 0.725323 |
VDSS | 1.684 |
FU | 0.474667 |
CYP1A2-inh | 0.339 |
CYP1A2-sub | 0.115 |
CYP2c19-inh | 0.099 |
CYP2c19-sub | 0.52 |
CYP2c9-inh | 0.063 |
CYP2c9-sub | 0.154 |
CYP2d6-inh | 0.004 |
CYP2d6-sub | 0.626 |
CYP3a4-inh | 0.015 |
CYP3a4-sub | 0.237 |
CL | 7.841 |
T12 | 0.76 |
hERG | 0.007 |
Ames | 0.23 |
ROA | 0.792 |
SkinSen | 0.948 |
Carcinogencity | 0.875 |
EI | 0.982 |
Respiratory | 0.888 |
NR-Aromatase | 0.707 |
Antiviral | No |
Prediction | 0.945036 |