Chemoinformaics analysis of Z,Z-6,28-Heptatriacontadien-2-one
Molecular Weight | 530.966 | nRot | 32 |
Heavy Atom Molecular Weight | 460.406 | nRig | 3 |
Exact Molecular Weight | 530.543 | nRing | 0 |
Solubility: LogS | -7.829 | nHRing | 0 |
Solubility: LogP | 14.061 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 108 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 38 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 70 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 37 | 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 | 109.268 |
nHD | 0 | BPOL | 71.0925 |
QED | 0.062 |
Synth | 2.288 |
Natural Product Likeliness | 0.481 |
NR-PPAR-gamma | 0.146 |
Lipinski | Rejected |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.003 |
HIA | 0.015 |
CACO-2 | -5.266 |
MDCK | 0.0000031 |
BBB | 0.001 |
PPB | 1.05792 |
VDSS | 5.448 |
FU | 0.00705557 |
CYP1A2-inh | 0.027 |
CYP1A2-sub | 0.107 |
CYP2c19-inh | 0.088 |
CYP2c19-sub | 0.039 |
CYP2c9-inh | 0.018 |
CYP2c9-sub | 0.99 |
CYP2d6-inh | 0.01 |
CYP2d6-sub | 0.049 |
CYP3a4-inh | 0.148 |
CYP3a4-sub | 0.007 |
CL | 4.177 |
T12 | 0.008 |
hERG | 0.297 |
Ames | 0.003 |
ROA | 0.002 |
SkinSen | 0.989 |
Carcinogencity | 0.021 |
EI | 0.91 |
Respiratory | 0.062 |
NR-Aromatase | 0.125 |
Antiviral | No |
Prediction | 0.572383 |