Chemoinformaics analysis of HEXAETHYLENE GLYCOL MONODODECYL ETHER
Molecular Weight | 450.657 | nRot | 28 |
Heavy Atom Molecular Weight | 400.257 | nRig | 0 |
Exact Molecular Weight | 450.356 | nRing | 0 |
Solubility: LogS | -3.293 | nHRing | 0 |
Solubility: LogP | 3.663 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 81 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 31 | No. of Aromatic Carbocycles | 0 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 50 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 24 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 7 | No. of Arom Bond | 0 |
nHA | 7 | APOL | 79.0337 |
nHD | 1 | BPOL | 60.5764 |
QED | 0.181 |
Synth | 2.186 |
Natural Product Likeliness | 0.068 |
NR-PPAR-gamma | 0.049 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.667 |
Pgp-sub | 0.003 |
HIA | 0 |
CACO-2 | -4.685 |
MDCK | 0.0000191 |
BBB | 0.002 |
PPB | 0.918019 |
VDSS | 0.698 |
FU | 0.0320187 |
CYP1A2-inh | 0.018 |
CYP1A2-sub | 0.071 |
CYP2c19-inh | 0.137 |
CYP2c19-sub | 0.051 |
CYP2c9-inh | 0.294 |
CYP2c9-sub | 0.007 |
CYP2d6-inh | 0.001 |
CYP2d6-sub | 0.005 |
CYP3a4-inh | 0.044 |
CYP3a4-sub | 0.057 |
CL | 5.772 |
T12 | 0.29 |
hERG | 0.988 |
Ames | 0.051 |
ROA | 0.061 |
SkinSen | 0.958 |
Carcinogencity | 0.583 |
EI | 0.966 |
Respiratory | 0.005 |
NR-Aromatase | 0.796 |
Antiviral | Yes |
Prediction | 0.552526 |