Chemoinformaics analysis of Canescin A
Molecular Weight | 306.27 | nRot | 2 |
Heavy Atom Molecular Weight | 292.158 | nRig | 18 |
Exact Molecular Weight | 306.074 | nRing | 3 |
Solubility: LogS | -3 | nHRing | 2 |
Solubility: LogP | 1.718 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 36 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 22 | No. of Aromatic Carbocycles | 1 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 14 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 15 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 10 |
No. of Oxygen atom | 7 | No. of Arom Bond | 11 |
nHA | 7 | APOL | 39.9991 |
nHD | 2 | BPOL | 20.9889 |
QED | 0.81 |
Synth | 3.846 |
Natural Product Likeliness | 2.092 |
NR-PPAR-gamma | 0.954 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.021 |
Pgp-sub | 0.295 |
HIA | 0.019 |
CACO-2 | -4.902 |
MDCK | 0.0000218 |
BBB | 0.065 |
PPB | 0.828643 |
VDSS | 0.75 |
FU | 0.187993 |
CYP1A2-inh | 0.311 |
CYP1A2-sub | 0.89 |
CYP2c19-inh | 0.023 |
CYP2c19-sub | 0.23 |
CYP2c9-inh | 0.336 |
CYP2c9-sub | 0.902 |
CYP2d6-inh | 0.01 |
CYP2d6-sub | 0.253 |
CYP3a4-inh | 0.114 |
CYP3a4-sub | 0.241 |
CL | 4.409 |
T12 | 0.265 |
hERG | 0.057 |
Ames | 0.043 |
ROA | 0.587 |
SkinSen | 0.799 |
Carcinogencity | 0.327 |
EI | 0.37 |
Respiratory | 0.869 |
NR-Aromatase | 0.569 |
Antiviral | Yes |
Prediction | 0.795377 |