Chemoinformaics analysis of Nonacosene
Molecular Weight | 406.783 | nRot | 26 |
Heavy Atom Molecular Weight | 348.319 | nRig | 1 |
Exact Molecular Weight | 406.454 | nRing | 0 |
Solubility: LogS | -7.931 | nHRing | 0 |
Solubility: LogP | 13.202 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 87 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 29 | 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 | 29 | 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 | 87.104 |
nHD | 0 | BPOL | 58.186 |
QED | 0.099 |
Synth | 1.715 |
Natural Product Likeliness | 0.35 |
NR-PPAR-gamma | 0.073 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0 |
HIA | 0.004 |
CACO-2 | -5.27 |
MDCK | 0.00000351 |
BBB | 0.005 |
PPB | 1.0165 |
VDSS | 5.106 |
FU | 0.00551972 |
CYP1A2-inh | 0.038 |
CYP1A2-sub | 0.128 |
CYP2c19-inh | 0.114 |
CYP2c19-sub | 0.05 |
CYP2c9-inh | 0.019 |
CYP2c9-sub | 0.975 |
CYP2d6-inh | 0.062 |
CYP2d6-sub | 0.05 |
CYP3a4-inh | 0.187 |
CYP3a4-sub | 0.015 |
CL | 4.191 |
T12 | 0.007 |
hERG | 0.346 |
Ames | 0.014 |
ROA | 0.012 |
SkinSen | 0.985 |
Carcinogencity | 0.021 |
EI | 0.932 |
Respiratory | 0.133 |
NR-Aromatase | 0.037 |
Antiviral | No |
Prediction | 0.7612 |