Chemoinformaics analysis of Fixed Oil
Molecular Weight | 154.596 | nRot | 2 |
Heavy Atom Molecular Weight | 147.54 | nRig | 7 |
Exact Molecular Weight | 154.019 | nRing | 1 |
Solubility: LogS | -2.411 | nHRing | 0 |
Solubility: LogP | 1.932 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 17 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 10 | No. of Aromatic Carbocycles | 1 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 7 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 8 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 1 | No. of Arom Bond | 6 |
nHA | 1 | APOL | 21.0096 |
nHD | 0 | BPOL | 8.40045 |
QED | 0.471 |
Synth | 1.562 |
Natural Product Likeliness | -0.599 |
NR-PPAR-gamma | 0.626 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.001 |
HIA | 0.004 |
CACO-2 | -4.361 |
MDCK | 0.0000366 |
BBB | 0.974 |
PPB | 0.795981 |
VDSS | 0.501 |
FU | 0.172599 |
CYP1A2-inh | 0.962 |
CYP1A2-sub | 0.699 |
CYP2c19-inh | 0.708 |
CYP2c19-sub | 0.116 |
CYP2c9-inh | 0.267 |
CYP2c9-sub | 0.243 |
CYP2d6-inh | 0.023 |
CYP2d6-sub | 0.263 |
CYP3a4-inh | 0.02 |
CYP3a4-sub | 0.203 |
CL | 7.856 |
T12 | 0.822 |
hERG | 0.13 |
Ames | 0.56 |
ROA | 0.904 |
SkinSen | 0.913 |
Carcinogencity | 0.5 |
EI | 0.997 |
Respiratory | 0.983 |
NR-Aromatase | 0.024 |
Antiviral | No |
Prediction | 0.887946 |