Chemoinformaics analysis of Artonin-D
Molecular Weight | 676.718 | nRot | 7 |
Heavy Atom Molecular Weight | 640.43 | nRig | 38 |
Exact Molecular Weight | 676.231 | nRing | 6 |
Solubility: LogS | -2.211 | nHRing | 1 |
Solubility: LogP | 6.857 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 4 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 86 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 50 | No. of Aromatic Carbocycles | 4 |
nHetero | 10 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 36 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 40 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 24 |
No. of Oxygen atom | 10 | No. of Arom Bond | 24 |
nHA | 10 | APOL | 98.8245 |
nHD | 7 | BPOL | 39.5875 |
QED | 0.059 |
Synth | 4.597 |
Natural Product Likeliness | 1.843 |
NR-PPAR-gamma | 0.988 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.129 |
Pgp-sub | 0 |
HIA | 0.099 |
CACO-2 | -5.584 |
MDCK | 0.000011 |
BBB | 0 |
PPB | 1.0591 |
VDSS | 0.227 |
FU | 0.0051425 |
CYP1A2-inh | 0.51 |
CYP1A2-sub | 0.577 |
CYP2c19-inh | 0.917 |
CYP2c19-sub | 0.051 |
CYP2c9-inh | 0.938 |
CYP2c9-sub | 0.974 |
CYP2d6-inh | 0.741 |
CYP2d6-sub | 0.615 |
CYP3a4-inh | 0.418 |
CYP3a4-sub | 0.187 |
CL | 4.905 |
T12 | 0.259 |
hERG | 0.058 |
Ames | 0.602 |
ROA | 0.314 |
SkinSen | 0.959 |
Carcinogencity | 0.545 |
EI | 0.86 |
Respiratory | 0.058 |
NR-Aromatase | 0.953 |
Antiviral | Yes |
Prediction | 0.919942 |