Chemoinformaics analysis of eupatilin
Molecular Weight | 344.319 | nRot | 4 |
Heavy Atom Molecular Weight | 328.191 | nRig | 18 |
Exact Molecular Weight | 344.09 | nRing | 3 |
Solubility: LogS | -3.788 | nHRing | 1 |
Solubility: LogP | 3.117 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 41 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 25 | No. of Aromatic Carbocycles | 2 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 16 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 18 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 16 |
No. of Oxygen atom | 7 | No. of Arom Bond | 17 |
nHA | 7 | APOL | 46.3427 |
nHD | 2 | BPOL | 23.8633 |
QED | 0.751 |
Synth | 2.351 |
Natural Product Likeliness | 1.174 |
NR-PPAR-gamma | 0.949 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.971 |
Pgp-sub | 0.014 |
HIA | 0.026 |
CACO-2 | -4.857 |
MDCK | 0.0000182 |
BBB | 0.007 |
PPB | 0.889423 |
VDSS | 0.747 |
FU | 0.157387 |
CYP1A2-inh | 0.895 |
CYP1A2-sub | 0.972 |
CYP2c19-inh | 0.45 |
CYP2c19-sub | 0.191 |
CYP2c9-inh | 0.734 |
CYP2c9-sub | 0.86 |
CYP2d6-inh | 0.297 |
CYP2d6-sub | 0.891 |
CYP3a4-inh | 0.542 |
CYP3a4-sub | 0.322 |
CL | 4.448 |
T12 | 0.755 |
hERG | 0.101 |
Ames | 0.406 |
ROA | 0.072 |
SkinSen | 0.765 |
Carcinogencity | 0.042 |
EI | 0.473 |
Respiratory | 0.503 |
NR-Aromatase | 0.841 |
Antiviral | Yes |
Prediction | 0.877647 |