Chemoinformaics analysis of 9-DIMETHYLHEXACOSANE
Molecular Weight | 394.772 | nRot | 23 |
Heavy Atom Molecular Weight | 336.308 | nRig | 0 |
Exact Molecular Weight | 394.454 | nRing | 0 |
Solubility: LogS | -7.913 | nHRing | 0 |
Solubility: LogP | 12.84 | 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 | 0.151 |
Synth | 1.745 |
Natural Product Likeliness | 0.311 |
NR-PPAR-gamma | 0.029 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0 |
HIA | 0.002 |
CACO-2 | -5.245 |
MDCK | 0.00000296 |
BBB | 0.01 |
PPB | 0.994062 |
VDSS | 4.908 |
FU | 0.0103084 |
CYP1A2-inh | 0.032 |
CYP1A2-sub | 0.151 |
CYP2c19-inh | 0.121 |
CYP2c19-sub | 0.067 |
CYP2c9-inh | 0.021 |
CYP2c9-sub | 0.981 |
CYP2d6-inh | 0.055 |
CYP2d6-sub | 0.041 |
CYP3a4-inh | 0.171 |
CYP3a4-sub | 0.022 |
CL | 4.117 |
T12 | 0.007 |
hERG | 0.45 |
Ames | 0.007 |
ROA | 0.012 |
SkinSen | 0.97 |
Carcinogencity | 0.015 |
EI | 0.92 |
Respiratory | 0.196 |
NR-Aromatase | 0.051 |
Antiviral | No |
Prediction | 0.593181 |