Chemoinformaics analysis of Canthin-6-One
Molecular Weight | 220.231 | nRot | 0 |
Heavy Atom Molecular Weight | 212.167 | nRig | 20 |
Exact Molecular Weight | 220.064 | nRing | 4 |
Solubility: LogS | -3.637 | nHRing | 3 |
Solubility: LogP | 2.239 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 4 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 25 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 17 | No. of Aromatic Carbocycles | 1 |
nHetero | 3 | 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 | 1 | No. of Arom Bond | 19 |
nHA | 3 | APOL | 31.7163 |
nHD | 0 | BPOL | 11.7437 |
QED | 0.456 |
Synth | 2.213 |
Natural Product Likeliness | 0.198 |
NR-PPAR-gamma | 0.281 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.004 |
Pgp-sub | 0.001 |
HIA | 0.004 |
CACO-2 | -4.652 |
MDCK | 0.0000225 |
BBB | 0.966 |
PPB | 0.924694 |
VDSS | 0.66 |
FU | 0.0265562 |
CYP1A2-inh | 0.991 |
CYP1A2-sub | 0.45 |
CYP2c19-inh | 0.671 |
CYP2c19-sub | 0.422 |
CYP2c9-inh | 0.395 |
CYP2c9-sub | 0.828 |
CYP2d6-inh | 0.199 |
CYP2d6-sub | 0.897 |
CYP3a4-inh | 0.179 |
CYP3a4-sub | 0.237 |
CL | 4.82 |
T12 | 0.668 |
hERG | 0.061 |
Ames | 0.957 |
ROA | 0.043 |
SkinSen | 0.107 |
Carcinogencity | 0.966 |
EI | 0.872 |
Respiratory | 0.713 |
NR-Aromatase | 0.206 |
Antiviral | Yes |
Prediction | 0.603292 |