Chemoinformaics analysis of 11-DECYLDOCOSANE
Molecular Weight | 450.88 | nRot | 28 |
Heavy Atom Molecular Weight | 384.352 | nRig | 0 |
Exact Molecular Weight | 450.516 | nRing | 0 |
Solubility: LogS | -8.249 | nHRing | 0 |
Solubility: LogP | 14.336 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 98 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 32 | No. of Aromatic Carbocycles | 0 |
nHetero | 0 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 66 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 32 | 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 | 97.4483 |
nHD | 0 | BPOL | 66.2117 |
QED | 0.104 |
Synth | 1.66 |
Natural Product Likeliness | 0.319 |
NR-PPAR-gamma | 0.028 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0 |
HIA | 0.002 |
CACO-2 | -5.356 |
MDCK | 0.00000272 |
BBB | 0.001 |
PPB | 1.02659 |
VDSS | 5.553 |
FU | 0.00493992 |
CYP1A2-inh | 0.023 |
CYP1A2-sub | 0.122 |
CYP2c19-inh | 0.098 |
CYP2c19-sub | 0.054 |
CYP2c9-inh | 0.015 |
CYP2c9-sub | 0.979 |
CYP2d6-inh | 0.011 |
CYP2d6-sub | 0.011 |
CYP3a4-inh | 0.132 |
CYP3a4-sub | 0.013 |
CL | 4.404 |
T12 | 0.003 |
hERG | 0.45 |
Ames | 0.004 |
ROA | 0.006 |
SkinSen | 0.977 |
Carcinogencity | 0.009 |
EI | 0.923 |
Respiratory | 0.067 |
NR-Aromatase | 0.06 |
Antiviral | No |
Prediction | 0.708003 |