Chemoinformaics analysis of [(2E)-3-(ACETYLOXYMETHYL)-7-METHYLOCTA-2,6-DIENYL] ACETATE
Molecular Weight | 254.326 | nRot | 7 |
Heavy Atom Molecular Weight | 232.15 | nRig | 24 |
Exact Molecular Weight | 254.152 | nRing | 0 |
Solubility: LogS | -3.964 | nHRing | 0 |
Solubility: LogP | -0.164 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 40 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 18 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 14 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 4 | No. of Arom Bond | 0 |
nHA | 4 | APOL | 41.2574 |
nHD | 0 | BPOL | 27.2786 |
QED | 0.33 |
Synth | 3.924 |
Natural Product Likeliness | 1.672 |
NR-PPAR-gamma | 0.874 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.001 |
Pgp-sub | 0.879 |
HIA | 0.885 |
CACO-2 | -6.078 |
MDCK | 0.0000361 |
BBB | 0.218 |
PPB | 0.830954 |
VDSS | 0.831 |
FU | 0.146063 |
CYP1A2-inh | 0.038 |
CYP1A2-sub | 0.084 |
CYP2c19-inh | 0.019 |
CYP2c19-sub | 0.065 |
CYP2c9-inh | 0.011 |
CYP2c9-sub | 0.418 |
CYP2d6-inh | 0.047 |
CYP2d6-sub | 0.206 |
CYP3a4-inh | 0.06 |
CYP3a4-sub | 0.028 |
CL | 4.221 |
T12 | 0.655 |
hERG | 0.016 |
Ames | 0.601 |
ROA | 0.588 |
SkinSen | 0.079 |
Carcinogencity | 0.195 |
EI | 0.011 |
Respiratory | 0.047 |
NR-Aromatase | 0.889 |
Antiviral | Yes |
Prediction | 0.779941 |