Chemoinformaics analysis of CANTHIUMINE
Molecular Weight | 552.675 | nRot | 6 |
Heavy Atom Molecular Weight | 516.387 | nRig | 36 |
Exact Molecular Weight | 552.274 | nRing | 6 |
Solubility: LogS | -3.975 | nHRing | 3 |
Solubility: LogP | 3.806 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 77 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 41 | No. of Aromatic Carbocycles | 3 |
nHetero | 8 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 36 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 33 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 4 | No. of Arom Atom | 18 |
No. of Oxygen atom | 4 | No. of Arom Bond | 18 |
nHA | 5 | APOL | 86.7225 |
nHD | 2 | BPOL | 45.0155 |
QED | 0.505 |
Synth | 5.435 |
Natural Product Likeliness | 0.846 |
NR-PPAR-gamma | 0.006 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.999 |
Pgp-sub | 0.002 |
HIA | 0.51 |
CACO-2 | -4.989 |
MDCK | 0.0000105 |
BBB | 0.191 |
PPB | 0.945346 |
VDSS | 1.893 |
FU | 0.0305308 |
CYP1A2-inh | 0.026 |
CYP1A2-sub | 0.12 |
CYP2c19-inh | 0.687 |
CYP2c19-sub | 0.949 |
CYP2c9-inh | 0.873 |
CYP2c9-sub | 0.555 |
CYP2d6-inh | 0.868 |
CYP2d6-sub | 0.899 |
CYP3a4-inh | 0.935 |
CYP3a4-sub | 0.916 |
CL | 3.775 |
T12 | 0.361 |
hERG | 0.426 |
Ames | 0.856 |
ROA | 0.838 |
SkinSen | 0.03 |
Carcinogencity | 0.578 |
EI | 0.005 |
Respiratory | 0.146 |
NR-Aromatase | 0.039 |
Antiviral | Yes |
Prediction | 0.802899 |