Chemoinformaics analysis of 4-Ethyl-2-methoxy-6-methylphenol
Molecular Weight | 166.22 | nRot | 2 |
Heavy Atom Molecular Weight | 152.108 | nRig | 6 |
Exact Molecular Weight | 166.099 | nRing | 1 |
Solubility: LogS | -2.56 | nHRing | 0 |
Solubility: LogP | 2.732 | 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 | 1 | BPOL | 15.7809 |
QED | 0.73 |
Synth | 1.861 |
Natural Product Likeliness | 0.414 |
NR-PPAR-gamma | 0.381 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.003 |
Pgp-sub | 0.324 |
HIA | 0.004 |
CACO-2 | -4.396 |
MDCK | 0.0000242 |
BBB | 0.553 |
PPB | 0.9382 |
VDSS | 1.695 |
FU | 0.0381903 |
CYP1A2-inh | 0.914 |
CYP1A2-sub | 0.953 |
CYP2c19-inh | 0.489 |
CYP2c19-sub | 0.853 |
CYP2c9-inh | 0.203 |
CYP2c9-sub | 0.751 |
CYP2d6-inh | 0.458 |
CYP2d6-sub | 0.889 |
CYP3a4-inh | 0.096 |
CYP3a4-sub | 0.481 |
CL | 13.343 |
T12 | 0.864 |
hERG | 0.028 |
Ames | 0.016 |
ROA | 0.056 |
SkinSen | 0.933 |
Carcinogencity | 0.198 |
EI | 0.983 |
Respiratory | 0.193 |
NR-Aromatase | 0.087 |
Antiviral | No |
Prediction | 0.879647 |