Chemoinformaics analysis of Claussequinone
Molecular Weight | 286.283 | nRot | 2 |
Heavy Atom Molecular Weight | 272.171 | nRig | 17 |
Exact Molecular Weight | 286.084 | nRing | 3 |
Solubility: LogS | -3.105 | nHRing | 1 |
Solubility: LogP | 3.378 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 35 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 21 | No. of Aromatic Carbocycles | 1 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 14 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 16 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 5 | No. of Arom Bond | 6 |
nHA | 5 | APOL | 40.0651 |
nHD | 1 | BPOL | 19.2529 |
QED | 0.74 |
Synth | 2.872 |
Natural Product Likeliness | 1.668 |
NR-PPAR-gamma | 0.006 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.05 |
Pgp-sub | 0.004 |
HIA | 0.005 |
CACO-2 | -4.807 |
MDCK | 0.0000171 |
BBB | 0.018 |
PPB | 0.917926 |
VDSS | 0.856 |
FU | 0.0434668 |
CYP1A2-inh | 0.972 |
CYP1A2-sub | 0.76 |
CYP2c19-inh | 0.678 |
CYP2c19-sub | 0.063 |
CYP2c9-inh | 0.787 |
CYP2c9-sub | 0.855 |
CYP2d6-inh | 0.857 |
CYP2d6-sub | 0.855 |
CYP3a4-inh | 0.626 |
CYP3a4-sub | 0.388 |
CL | 13.788 |
T12 | 0.88 |
hERG | 0.197 |
Ames | 0.407 |
ROA | 0.49 |
SkinSen | 0.931 |
Carcinogencity | 0.434 |
EI | 0.888 |
Respiratory | 0.793 |
NR-Aromatase | 0.012 |
Antiviral | Yes |
Prediction | 0.765872 |