Chemoinformaics analysis of 6-Methoxythymol isobutyrate
Molecular Weight | 250.338 | nRot | 5 |
Heavy Atom Molecular Weight | 228.162 | nRig | 7 |
Exact Molecular Weight | 250.157 | nRing | 1 |
Solubility: LogS | -4.964 | nHRing | 0 |
Solubility: LogP | 4.206 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 40 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 18 | No. of Aromatic Carbocycles | 1 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 15 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 3 | No. of Arom Bond | 6 |
nHA | 3 | APOL | 42.1254 |
nHD | 0 | BPOL | 26.4106 |
QED | 0.588 |
Synth | 2.197 |
Natural Product Likeliness | 0.241 |
NR-PPAR-gamma | 0.021 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.653 |
Pgp-sub | 0.007 |
HIA | 0.014 |
CACO-2 | -4.675 |
MDCK | 0.000024 |
BBB | 0.391 |
PPB | 0.971627 |
VDSS | 0.424 |
FU | 0.0363068 |
CYP1A2-inh | 0.965 |
CYP1A2-sub | 0.94 |
CYP2c19-inh | 0.925 |
CYP2c19-sub | 0.899 |
CYP2c9-inh | 0.811 |
CYP2c9-sub | 0.901 |
CYP2d6-inh | 0.055 |
CYP2d6-sub | 0.855 |
CYP3a4-inh | 0.497 |
CYP3a4-sub | 0.47 |
CL | 6.035 |
T12 | 0.353 |
hERG | 0.005 |
Ames | 0.009 |
ROA | 0.46 |
SkinSen | 0.886 |
Carcinogencity | 0.507 |
EI | 0.785 |
Respiratory | 0.412 |
NR-Aromatase | 0.031 |
Antiviral | Yes |
Prediction | 0.822595 |