Chemoinformaics analysis of 10-Acetoxy-8,9-epoxythymol isobutyrate
Molecular Weight | 292.331 | nRot | 5 |
Heavy Atom Molecular Weight | 272.171 | nRig | 11 |
Exact Molecular Weight | 292.131 | nRing | 2 |
Solubility: LogS | -3.443 | nHRing | 1 |
Solubility: LogP | 3.019 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 41 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 21 | No. of Aromatic Carbocycles | 1 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 20 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 16 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 5 | No. of Arom Bond | 6 |
nHA | 5 | APOL | 44.0659 |
nHD | 0 | BPOL | 27.0081 |
QED | 0.474 |
Synth | 3.173 |
Natural Product Likeliness | 1.009 |
NR-PPAR-gamma | 0.008 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.772 |
Pgp-sub | 0.002 |
HIA | 0.008 |
CACO-2 | -4.722 |
MDCK | 0.0000285 |
BBB | 0.977 |
PPB | 0.61105 |
VDSS | 0.719 |
FU | 0.651839 |
CYP1A2-inh | 0.176 |
CYP1A2-sub | 0.142 |
CYP2c19-inh | 0.581 |
CYP2c19-sub | 0.828 |
CYP2c9-inh | 0.206 |
CYP2c9-sub | 0.38 |
CYP2d6-inh | 0.021 |
CYP2d6-sub | 0.657 |
CYP3a4-inh | 0.175 |
CYP3a4-sub | 0.538 |
CL | 3.903 |
T12 | 0.631 |
hERG | 0.009 |
Ames | 0.585 |
ROA | 0.136 |
SkinSen | 0.632 |
Carcinogencity | 0.726 |
EI | 0.507 |
Respiratory | 0.04 |
NR-Aromatase | 0.036 |
Antiviral | Yes |
Prediction | 0.801038 |