Chemoinformaics analysis of BETA-2-CHACONINE
Molecular Weight | 705.93 | nRot | 5 |
Heavy Atom Molecular Weight | 642.426 | nRig | 41 |
Exact Molecular Weight | 705.445 | nRing | 8 |
Solubility: LogS | -3.87 | nHRing | 4 |
Solubility: LogP | 3.245 | No. of Aliphatic Rings | 8 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 113 | No. of Aliphatic Hetero Cycles | 4 |
No. of Heavy Atom | 50 | No. of Aromatic Carbocycles | 0 |
nHetero | 11 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 63 | No. of Saturated Hetero Cycles | 4 |
No. of Carbon atom | 39 | No. of Saturated Rings | 7 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 0 |
No. of Oxygen atom | 10 | No. of Arom Bond | 0 |
nHA | 11 | APOL | 116.258 |
nHD | 6 | BPOL | 71.856 |
QED | 0.233 |
Synth | 5.783 |
Natural Product Likeliness | 2.397 |
NR-PPAR-gamma | 0.003 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.004 |
Pgp-sub | 0.007 |
HIA | 0.863 |
CACO-2 | -5.223 |
MDCK | 0.0000762 |
BBB | 0.031 |
PPB | 0.933241 |
VDSS | 0.759 |
FU | 0.0613544 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.069 |
CYP2c19-inh | 0.002 |
CYP2c19-sub | 0.744 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.087 |
CYP2d6-inh | 0.016 |
CYP2d6-sub | 0.747 |
CYP3a4-inh | 0.005 |
CYP3a4-sub | 0.659 |
CL | 1.231 |
T12 | 0.026 |
hERG | 0.022 |
Ames | 0.114 |
ROA | 0.904 |
SkinSen | 0.003 |
Carcinogencity | 0.112 |
EI | 0.002 |
Respiratory | 0.907 |
NR-Aromatase | 0.004 |
Antiviral | Yes |
Prediction | 0.848384 |