Chemoinformaics analysis of Canthin-6-one N-oxide
Molecular Weight | 236.23 | nRot | 0 |
Heavy Atom Molecular Weight | 228.166 | nRig | 20 |
Exact Molecular Weight | 236.059 | nRing | 4 |
Solubility: LogS | -4.569 | nHRing | 3 |
Solubility: LogP | 1.081 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 4 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 26 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 18 | No. of Aromatic Carbocycles | 1 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 3 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 8 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 14 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 16 |
No. of Oxygen atom | 2 | No. of Arom Bond | 19 |
nHA | 3 | APOL | 32.5183 |
nHD | 0 | BPOL | 12.0417 |
QED | 0.344 |
Synth | 2.815 |
Natural Product Likeliness | 0.547 |
NR-PPAR-gamma | 0.042 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.002 |
Pgp-sub | 0.002 |
HIA | 0.005 |
CACO-2 | -4.82 |
MDCK | 0.0000371 |
BBB | 0.491 |
PPB | 0.815177 |
VDSS | 0.759 |
FU | 0.098808 |
CYP1A2-inh | 0.96 |
CYP1A2-sub | 0.885 |
CYP2c19-inh | 0.13 |
CYP2c19-sub | 0.626 |
CYP2c9-inh | 0.02 |
CYP2c9-sub | 0.164 |
CYP2d6-inh | 0.042 |
CYP2d6-sub | 0.121 |
CYP3a4-inh | 0.014 |
CYP3a4-sub | 0.218 |
CL | 7.563 |
T12 | 0.732 |
hERG | 0.044 |
Ames | 0.981 |
ROA | 0.101 |
SkinSen | 0.116 |
Carcinogencity | 0.975 |
EI | 0.916 |
Respiratory | 0.289 |
NR-Aromatase | 0.032 |
Antiviral | Yes |
Prediction | 0.590758 |