Chemoinformaics analysis of Eupatolitin
Molecular Weight | 346.291 | nRot | 3 |
Heavy Atom Molecular Weight | 332.179 | nRig | 18 |
Exact Molecular Weight | 346.069 | nRing | 3 |
Solubility: LogS | -3.667 | nHRing | 1 |
Solubility: LogP | 2.395 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 39 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 25 | No. of Aromatic Carbocycles | 2 |
nHetero | 8 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 14 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 17 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 16 |
No. of Oxygen atom | 8 | No. of Arom Bond | 17 |
nHA | 8 | APOL | 44.1411 |
nHD | 4 | BPOL | 20.1209 |
QED | 0.532 |
Synth | 2.556 |
Natural Product Likeliness | 1.512 |
NR-PPAR-gamma | 0.965 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.985 |
Pgp-sub | 0.003 |
HIA | 0.049 |
CACO-2 | -5.115 |
MDCK | 0.0000114 |
BBB | 0.003 |
PPB | 0.9349 |
VDSS | 0.659 |
FU | 0.14626 |
CYP1A2-inh | 0.768 |
CYP1A2-sub | 0.93 |
CYP2c19-inh | 0.042 |
CYP2c19-sub | 0.055 |
CYP2c9-inh | 0.658 |
CYP2c9-sub | 0.55 |
CYP2d6-inh | 0.145 |
CYP2d6-sub | 0.212 |
CYP3a4-inh | 0.238 |
CYP3a4-sub | 0.101 |
CL | 5.927 |
T12 | 0.911 |
hERG | 0.136 |
Ames | 0.601 |
ROA | 0.105 |
SkinSen | 0.827 |
Carcinogencity | 0.046 |
EI | 0.907 |
Respiratory | 0.08 |
NR-Aromatase | 0.88 |
Antiviral | Yes |
Prediction | 0.85778 |