Chemoinformaics analysis of BETA-CHACONINE
Molecular Weight | 705.93 | nRot | 5 |
Heavy Atom Molecular Weight | 642.426 | nRig | 41 |
Exact Molecular Weight | 705.445 | nRing | 8 |
Solubility: LogS | -3.893 | nHRing | 4 |
Solubility: LogP | 3.228 | 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 | 5.778 |
Natural Product Likeliness | 2.487 |
NR-PPAR-gamma | 0.003 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.005 |
Pgp-sub | 0.007 |
HIA | 0.867 |
CACO-2 | -5.222 |
MDCK | 0.0000763 |
BBB | 0.033 |
PPB | 0.931549 |
VDSS | 0.745 |
FU | 0.0625831 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.067 |
CYP2c19-inh | 0.001 |
CYP2c19-sub | 0.756 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.085 |
CYP2d6-inh | 0.017 |
CYP2d6-sub | 0.763 |
CYP3a4-inh | 0.005 |
CYP3a4-sub | 0.64 |
CL | 1.18 |
T12 | 0.027 |
hERG | 0.02 |
Ames | 0.115 |
ROA | 0.892 |
SkinSen | 0.003 |
Carcinogencity | 0.114 |
EI | 0.002 |
Respiratory | 0.905 |
NR-Aromatase | 0.004 |
Antiviral | Yes |
Prediction | 0.848384 |