Chemoinformaics analysis of Octatriacontane
Molecular Weight | 535.042 | nRot | 35 |
Heavy Atom Molecular Weight | 456.418 | nRig | 0 |
Exact Molecular Weight | 534.61 | nRing | 0 |
Solubility: LogS | -8.594 | nHRing | 0 |
Solubility: LogP | 17.096 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 116 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 38 | No. of Aromatic Carbocycles | 0 |
nHetero | 0 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 78 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 38 | 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 | 115.47 |
nHD | 0 | BPOL | 78.2501 |
QED | 0.071 |
Synth | 1.193 |
Natural Product Likeliness | 0.064 |
NR-PPAR-gamma | 0.022 |
Lipinski | Rejected |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0 |
HIA | 0.005 |
CACO-2 | -5.749 |
MDCK | 0.000000694 |
BBB | 0 |
PPB | 1.06777 |
VDSS | 6.59 |
FU | 0.00368021 |
CYP1A2-inh | 0.011 |
CYP1A2-sub | 0.09 |
CYP2c19-inh | 0.061 |
CYP2c19-sub | 0.045 |
CYP2c9-inh | 0.003 |
CYP2c9-sub | 0.987 |
CYP2d6-inh | 0.005 |
CYP2d6-sub | 0.005 |
CYP3a4-inh | 0.072 |
CYP3a4-sub | 0.004 |
CL | 4.025 |
T12 | 0.001 |
hERG | 0.581 |
Ames | 0.011 |
ROA | 0.005 |
SkinSen | 0.989 |
Carcinogencity | 0.007 |
EI | 0.92 |
Respiratory | 0.084 |
NR-Aromatase | 0.034 |
Antiviral | No |
Prediction | 0.606869 |