Chemoinformaics analysis of 9-octyl eicosane
Molecular Weight | 394.772 | nRot | 24 |
Heavy Atom Molecular Weight | 336.308 | nRig | 0 |
Exact Molecular Weight | 394.454 | nRing | 0 |
Solubility: LogS | -7.978 | nHRing | 0 |
Solubility: LogP | 12.759 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 86 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 28 | No. of Aromatic Carbocycles | 0 |
nHetero | 0 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 58 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 28 | 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 | 85.434 |
nHD | 0 | BPOL | 58.186 |
QED | 0.143 |
Synth | 1.648 |
Natural Product Likeliness | 0.364 |
NR-PPAR-gamma | 0.033 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.001 |
HIA | 0.002 |
CACO-2 | -5.164 |
MDCK | 0.00000382 |
BBB | 0.002 |
PPB | 1.00563 |
VDSS | 5.033 |
FU | 0.0066107 |
CYP1A2-inh | 0.038 |
CYP1A2-sub | 0.139 |
CYP2c19-inh | 0.123 |
CYP2c19-sub | 0.059 |
CYP2c9-inh | 0.028 |
CYP2c9-sub | 0.972 |
CYP2d6-inh | 0.029 |
CYP2d6-sub | 0.019 |
CYP3a4-inh | 0.168 |
CYP3a4-sub | 0.021 |
CL | 4.572 |
T12 | 0.007 |
hERG | 0.421 |
Ames | 0.004 |
ROA | 0.009 |
SkinSen | 0.97 |
Carcinogencity | 0.012 |
EI | 0.926 |
Respiratory | 0.072 |
NR-Aromatase | 0.069 |
Antiviral | No |
Prediction | 0.742181 |