Chemoinformaics analysis of Isothymol isobutyrate
Molecular Weight | 220.312 | nRot | 3 |
Heavy Atom Molecular Weight | 200.152 | nRig | 7 |
Exact Molecular Weight | 220.146 | nRing | 1 |
Solubility: LogS | -4.762 | nHRing | 0 |
Solubility: LogP | 4.303 | 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 | 0.573 |
Synth | 1.975 |
Natural Product Likeliness | -0.189 |
NR-PPAR-gamma | 0.008 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.391 |
Pgp-sub | 0.005 |
HIA | 0.057 |
CACO-2 | -4.705 |
MDCK | 0.0000237 |
BBB | 0.952 |
PPB | 0.937052 |
VDSS | 0.706 |
FU | 0.102404 |
CYP1A2-inh | 0.882 |
CYP1A2-sub | 0.906 |
CYP2c19-inh | 0.826 |
CYP2c19-sub | 0.917 |
CYP2c9-inh | 0.698 |
CYP2c9-sub | 0.794 |
CYP2d6-inh | 0.253 |
CYP2d6-sub | 0.665 |
CYP3a4-inh | 0.319 |
CYP3a4-sub | 0.544 |
CL | 5.023 |
T12 | 0.285 |
hERG | 0.009 |
Ames | 0.017 |
ROA | 0.16 |
SkinSen | 0.217 |
Carcinogencity | 0.365 |
EI | 0.883 |
Respiratory | 0.265 |
NR-Aromatase | 0.006 |
Antiviral | Yes |
Prediction | 0.76791 |