Chemoinformaics analysis of 4-Ethyl-1,2-dimethoxybenzene
Molecular Weight | 166.22 | nRot | 3 |
Heavy Atom Molecular Weight | 152.108 | nRig | 0 |
Exact Molecular Weight | 166.099 | nRing | 1 |
Solubility: LogS | -7.165 | nHRing | 0 |
Solubility: LogP | 8.824 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 26 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 12 | No. of Aromatic Carbocycles | 1 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 14 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 10 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 2 | No. of Arom Bond | 6 |
nHA | 2 | APOL | 27.6391 |
nHD | 0 | BPOL | 17.5169 |
QED | 0.29 |
Synth | 1.083 |
Natural Product Likeliness | 0.144 |
NR-PPAR-gamma | 0.093 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0 |
HIA | 0.002 |
CACO-2 | -4.812 |
MDCK | 0.00000793 |
BBB | 0.085 |
PPB | 0.982867 |
VDSS | 3.961 |
FU | 0.0152473 |
CYP1A2-inh | 0.227 |
CYP1A2-sub | 0.186 |
CYP2c19-inh | 0.354 |
CYP2c19-sub | 0.068 |
CYP2c9-inh | 0.094 |
CYP2c9-sub | 0.95 |
CYP2d6-inh | 0.276 |
CYP2d6-sub | 0.053 |
CYP3a4-inh | 0.191 |
CYP3a4-sub | 0.042 |
CL | 4.492 |
T12 | 0.058 |
hERG | 0.248 |
Ames | 0.007 |
ROA | 0.032 |
SkinSen | 0.954 |
Carcinogencity | 0.033 |
EI | 0.936 |
Respiratory | 0.488 |
NR-Aromatase | 0.045 |
Antiviral | No |
Prediction | 0.886447 |