Chemoinformaics analysis of ARCTINONE-B
Molecular Weight | 246.356 | nRot | 2 |
Heavy Atom Molecular Weight | 236.276 | nRig | 12 |
Exact Molecular Weight | 246.017 | nRing | 2 |
Solubility: LogS | -5.463 | nHRing | 2 |
Solubility: LogP | 4.346 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 26 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 16 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | 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 | 1 | No. of Arom Bond | 10 |
nHA | 3 | APOL | 34.9799 |
nHD | 0 | BPOL | 15.8201 |
QED | 0.577 |
Synth | 2.798 |
Natural Product Likeliness | 0.828 |
NR-PPAR-gamma | 0.973 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.022 |
Pgp-sub | 0.001 |
HIA | 0.005 |
CACO-2 | -4.183 |
MDCK | 0.00000964 |
BBB | 0.01 |
PPB | 1.01405 |
VDSS | 1.576 |
FU | 0.0129076 |
CYP1A2-inh | 0.986 |
CYP1A2-sub | 0.751 |
CYP2c19-inh | 0.934 |
CYP2c19-sub | 0.156 |
CYP2c9-inh | 0.903 |
CYP2c9-sub | 0.652 |
CYP2d6-inh | 0.674 |
CYP2d6-sub | 0.597 |
CYP3a4-inh | 0.846 |
CYP3a4-sub | 0.548 |
CL | 1.321 |
T12 | 0.011 |
hERG | 0.005 |
Ames | 0.451 |
ROA | 0.043 |
SkinSen | 0.801 |
Carcinogencity | 0.853 |
EI | 0.973 |
Respiratory | 0.774 |
NR-Aromatase | 0.874 |
Antiviral | No |
Prediction | 0.698006 |