Chemoinformaics analysis of Dioctyl ether
Molecular Weight | 242.447 | nRot | 14 |
Heavy Atom Molecular Weight | 208.175 | nRig | 0 |
Exact Molecular Weight | 242.261 | nRing | 0 |
Solubility: LogS | -6.58 | nHRing | 0 |
Solubility: LogP | 7.067 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 51 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 17 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 34 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 16 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 50.193 |
nHD | 0 | BPOL | 35.845 |
QED | 0.354 |
Synth | 1.607 |
Natural Product Likeliness | -0.019 |
NR-PPAR-gamma | 0.042 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.01 |
Pgp-sub | 0 |
HIA | 0.001 |
CACO-2 | -4.662 |
MDCK | 0.0000152 |
BBB | 0.09 |
PPB | 0.974732 |
VDSS | 2.186 |
FU | 0.0179989 |
CYP1A2-inh | 0.396 |
CYP1A2-sub | 0.197 |
CYP2c19-inh | 0.474 |
CYP2c19-sub | 0.101 |
CYP2c9-inh | 0.197 |
CYP2c9-sub | 0.729 |
CYP2d6-inh | 0.037 |
CYP2d6-sub | 0.039 |
CYP3a4-inh | 0.214 |
CYP3a4-sub | 0.049 |
CL | 7.252 |
T12 | 0.112 |
hERG | 0.301 |
Ames | 0.004 |
ROA | 0.036 |
SkinSen | 0.947 |
Carcinogencity | 0.047 |
EI | 0.932 |
Respiratory | 0.447 |
NR-Aromatase | 0.137 |
Antiviral | Yes |
Prediction | 0.712467 |