Chemoinformaics analysis of Artonin E
Molecular Weight | 436.46 | nRot | 3 |
Heavy Atom Molecular Weight | 412.268 | nRig | 24 |
Exact Molecular Weight | 436.152 | nRing | 4 |
Solubility: LogS | -2.768 | nHRing | 2 |
Solubility: LogP | 5.626 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 56 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 32 | No. of Aromatic Carbocycles | 2 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 25 | 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 | 63.367 |
nHD | 4 | BPOL | 28.417 |
QED | 0.26 |
Synth | 3.395 |
Natural Product Likeliness | 2.611 |
NR-PPAR-gamma | 0.974 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.315 |
Pgp-sub | 0.013 |
HIA | 0.135 |
CACO-2 | -4.98 |
MDCK | 0.0000144 |
BBB | 0.005 |
PPB | 0.953685 |
VDSS | 0.567 |
FU | 0.0566936 |
CYP1A2-inh | 0.775 |
CYP1A2-sub | 0.177 |
CYP2c19-inh | 0.56 |
CYP2c19-sub | 0.053 |
CYP2c9-inh | 0.831 |
CYP2c9-sub | 0.799 |
CYP2d6-inh | 0.651 |
CYP2d6-sub | 0.221 |
CYP3a4-inh | 0.234 |
CYP3a4-sub | 0.092 |
CL | 6.149 |
T12 | 0.562 |
hERG | 0.015 |
Ames | 0.628 |
ROA | 0.51 |
SkinSen | 0.576 |
Carcinogencity | 0.731 |
EI | 0.749 |
Respiratory | 0.34 |
NR-Aromatase | 0.947 |
Antiviral | Yes |
Prediction | 0.71762 |