Chemoinformaics analysis of 1-DOCOSENE
Molecular Weight | 308.594 | nRot | 19 |
Heavy Atom Molecular Weight | 264.242 | nRig | 1 |
Exact Molecular Weight | 308.344 | nRing | 0 |
Solubility: LogS | -7.433 | nHRing | 0 |
Solubility: LogP | 10.454 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 66 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 22 | No. of Aromatic Carbocycles | 0 |
nHetero | 0 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 44 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 22 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 0 | No. of Arom Bond | 0 |
nHA | 0 | APOL | 66.0789 |
nHD | 0 | BPOL | 44.1411 |
QED | 0.165 |
Synth | 1.735 |
Natural Product Likeliness | 0.462 |
NR-PPAR-gamma | 0.092 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0 |
HIA | 0.003 |
CACO-2 | -5.033 |
MDCK | 0.0000071 |
BBB | 0.033 |
PPB | 1.00713 |
VDSS | 3.915 |
FU | 0.00866378 |
CYP1A2-inh | 0.1 |
CYP1A2-sub | 0.162 |
CYP2c19-inh | 0.237 |
CYP2c19-sub | 0.057 |
CYP2c9-inh | 0.058 |
CYP2c9-sub | 0.959 |
CYP2d6-inh | 0.257 |
CYP2d6-sub | 0.112 |
CYP3a4-inh | 0.287 |
CYP3a4-sub | 0.034 |
CL | 4.341 |
T12 | 0.026 |
hERG | 0.228 |
Ames | 0.012 |
ROA | 0.021 |
SkinSen | 0.976 |
Carcinogencity | 0.036 |
EI | 0.938 |
Respiratory | 0.229 |
NR-Aromatase | 0.036 |
Antiviral | No |
Prediction | 0.684742 |