Chemoinformaics analysis of ARCTINONE-A
Molecular Weight | 262.355 | nRot | 3 |
Heavy Atom Molecular Weight | 252.275 | nRig | 12 |
Exact Molecular Weight | 262.012 | nRing | 2 |
Solubility: LogS | -4.43 | nHRing | 2 |
Solubility: LogP | 3.755 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 27 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 17 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 2 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 10 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 13 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 10 |
No. of Oxygen atom | 2 | No. of Arom Bond | 10 |
nHA | 4 | APOL | 35.7819 |
nHD | 1 | BPOL | 15.8201 |
QED | 0.682 |
Synth | 2.969 |
Natural Product Likeliness | 1.104 |
NR-PPAR-gamma | 0.978 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.013 |
Pgp-sub | 0.001 |
HIA | 0.008 |
CACO-2 | -4.263 |
MDCK | 0.0000113 |
BBB | 0.009 |
PPB | 0.99784 |
VDSS | 1.142 |
FU | 0.0155642 |
CYP1A2-inh | 0.98 |
CYP1A2-sub | 0.41 |
CYP2c19-inh | 0.941 |
CYP2c19-sub | 0.148 |
CYP2c9-inh | 0.912 |
CYP2c9-sub | 0.505 |
CYP2d6-inh | 0.287 |
CYP2d6-sub | 0.646 |
CYP3a4-inh | 0.811 |
CYP3a4-sub | 0.437 |
CL | 1.198 |
T12 | 0.028 |
hERG | 0.004 |
Ames | 0.785 |
ROA | 0.058 |
SkinSen | 0.906 |
Carcinogencity | 0.664 |
EI | 0.977 |
Respiratory | 0.658 |
NR-Aromatase | 0.903 |
Antiviral | No |
Prediction | 0.729691 |