Chemoinformaics analysis of EPOXYARTEMISIC-ACID
Molecular Weight | 482.79 | nRot | 29 |
Heavy Atom Molecular Weight | 424.326 | nRig | 2 |
Exact Molecular Weight | 482.434 | nRing | 0 |
Solubility: LogS | -4.456 | nHRing | 0 |
Solubility: LogP | 10.745 | No. of Aliphatic Rings | 0 |
Acid Count | 2 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 92 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 34 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 58 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 30 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 4 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 91.982 |
nHD | 2 | BPOL | 59.922 |
QED | 0.104 |
Synth | 1.533 |
Natural Product Likeliness | 0.165 |
NR-PPAR-gamma | 0.983 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0 |
HIA | 0.018 |
CACO-2 | -5.298 |
MDCK | 0.00000668 |
BBB | 0.001 |
PPB | 0.987472 |
VDSS | 0.977 |
FU | 0.00290303 |
CYP1A2-inh | 0.062 |
CYP1A2-sub | 0.123 |
CYP2c19-inh | 0.096 |
CYP2c19-sub | 0.047 |
CYP2c9-inh | 0.031 |
CYP2c9-sub | 0.999 |
CYP2d6-inh | 0.006 |
CYP2d6-sub | 0.014 |
CYP3a4-inh | 0.015 |
CYP3a4-sub | 0.002 |
CL | 1.937 |
T12 | 0.326 |
hERG | 0.108 |
Ames | 0.003 |
ROA | 0.005 |
SkinSen | 0.955 |
Carcinogencity | 0.032 |
EI | 0.926 |
Respiratory | 0.856 |
NR-Aromatase | 0.1 |
Antiviral | No |
Prediction | 0.637517 |