Chemoinformaics analysis of Octacosane
Molecular Weight | 394.772 | nRot | 25 |
Heavy Atom Molecular Weight | 336.308 | nRig | 16 |
Exact Molecular Weight | 394.454 | nRing | 0 |
Solubility: LogS | -5.782 | nHRing | 0 |
Solubility: LogP | 4.008 | 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 | 0.603 |
Synth | 3.584 |
Natural Product Likeliness | 0.566 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.998 |
Pgp-sub | 0.479 |
HIA | 0.004 |
CACO-2 | -4.979 |
MDCK | 0.000031 |
BBB | 0.02 |
PPB | 0.869148 |
VDSS | 2.023 |
FU | 0.0824173 |
CYP1A2-inh | 0.023 |
CYP1A2-sub | 0.987 |
CYP2c19-inh | 0.56 |
CYP2c19-sub | 0.973 |
CYP2c9-inh | 0.284 |
CYP2c9-sub | 0.806 |
CYP2d6-inh | 0.004 |
CYP2d6-sub | 0.931 |
CYP3a4-inh | 0.819 |
CYP3a4-sub | 0.939 |
CL | 8.115 |
T12 | 0.274 |
hERG | 0.047 |
Ames | 0.067 |
ROA | 0.642 |
SkinSen | 0.037 |
Carcinogencity | 0.025 |
EI | 0.016 |
Respiratory | 0.198 |
NR-Aromatase | 0.763 |
Antiviral | No |
Prediction | 0.7083 |