Chemoinformaics analysis of Thymol isobutyrate
Molecular Weight | 220.312 | nRot | 3 |
Heavy Atom Molecular Weight | 200.152 | nRig | 6 |
Exact Molecular Weight | 220.146 | nRing | 1 |
Solubility: LogS | -1.384 | nHRing | 0 |
Solubility: LogP | 1.877 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 36 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 16 | No. of Aromatic Carbocycles | 1 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 20 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 14 | 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 | 38.3199 |
nHD | 0 | BPOL | 22.6681 |
QED | 0.47 |
Synth | 3.188 |
Natural Product Likeliness | 3.119 |
NR-PPAR-gamma | 0.026 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.329 |
HIA | 0.009 |
CACO-2 | -4.285 |
MDCK | 0.0000351 |
BBB | 0.924 |
PPB | 0.575259 |
VDSS | 1.237 |
FU | 0.428043 |
CYP1A2-inh | 0.311 |
CYP1A2-sub | 0.469 |
CYP2c19-inh | 0.05 |
CYP2c19-sub | 0.745 |
CYP2c9-inh | 0.011 |
CYP2c9-sub | 0.568 |
CYP2d6-inh | 0.006 |
CYP2d6-sub | 0.295 |
CYP3a4-inh | 0.01 |
CYP3a4-sub | 0.178 |
CL | 13.009 |
T12 | 0.769 |
hERG | 0.011 |
Ames | 0.018 |
ROA | 0.024 |
SkinSen | 0.747 |
Carcinogencity | 0.941 |
EI | 0.989 |
Respiratory | 0.054 |
NR-Aromatase | 0.006 |
Antiviral | Yes |
Prediction | 0.76791 |