Chemoinformaics analysis of Artonin N
Molecular Weight | 502.563 | nRot | 3 |
Heavy Atom Molecular Weight | 472.323 | nRig | 28 |
Exact Molecular Weight | 502.199 | nRing | 5 |
Solubility: LogS | -2.42 | nHRing | 2 |
Solubility: LogP | 6.986 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 67 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 37 | No. of Aromatic Carbocycles | 2 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 30 | 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 | 16 |
No. of Oxygen atom | 7 | No. of Arom Bond | 17 |
nHA | 7 | APOL | 75.7178 |
nHD | 4 | BPOL | 34.4362 |
QED | 0.139 |
Synth | 3.699 |
Natural Product Likeliness | 2.03 |
NR-PPAR-gamma | 0.863 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.971 |
Pgp-sub | 0.007 |
HIA | 0.881 |
CACO-2 | -5.053 |
MDCK | 0.0000135 |
BBB | 0.002 |
PPB | 0.926997 |
VDSS | 0.495 |
FU | 0.134405 |
CYP1A2-inh | 0.255 |
CYP1A2-sub | 0.237 |
CYP2c19-inh | 0.524 |
CYP2c19-sub | 0.063 |
CYP2c9-inh | 0.819 |
CYP2c9-sub | 0.847 |
CYP2d6-inh | 0.094 |
CYP2d6-sub | 0.154 |
CYP3a4-inh | 0.081 |
CYP3a4-sub | 0.075 |
CL | 0.984 |
T12 | 0.116 |
hERG | 0.004 |
Ames | 0.348 |
ROA | 0.515 |
SkinSen | 0.875 |
Carcinogencity | 0.598 |
EI | 0.546 |
Respiratory | 0.278 |
NR-Aromatase | 0.956 |
Antiviral | Yes |
Prediction | 0.791118 |