Chemoinformaics analysis of Clausenolide
Molecular Weight | 460.523 | nRot | 1 |
Heavy Atom Molecular Weight | 428.267 | nRig | 29 |
Exact Molecular Weight | 460.21 | nRing | 6 |
Solubility: LogS | -4.325 | nHRing | 4 |
Solubility: LogP | 1.919 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 65 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 33 | No. of Aromatic Carbocycles | 0 |
nHetero | 8 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 32 | No. of Saturated Hetero Cycles | 3 |
No. of Carbon atom | 25 | No. of Saturated Rings | 5 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 5 |
No. of Oxygen atom | 8 | No. of Arom Bond | 5 |
nHA | 8 | APOL | 69.5034 |
nHD | 2 | BPOL | 40.7826 |
QED | 0.485 |
Synth | 5.933 |
Natural Product Likeliness | 3.343 |
NR-PPAR-gamma | 0.06 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.956 |
Pgp-sub | 0.252 |
HIA | 0.082 |
CACO-2 | -5.344 |
MDCK | 0.0000166 |
BBB | 0.935 |
PPB | 0.670137 |
VDSS | 0.892 |
FU | 0.308793 |
CYP1A2-inh | 0.008 |
CYP1A2-sub | 0.57 |
CYP2c19-inh | 0.034 |
CYP2c19-sub | 0.811 |
CYP2c9-inh | 0.148 |
CYP2c9-sub | 0.019 |
CYP2d6-inh | 0.004 |
CYP2d6-sub | 0.133 |
CYP3a4-inh | 0.745 |
CYP3a4-sub | 0.693 |
CL | 8.801 |
T12 | 0.425 |
hERG | 0.013 |
Ames | 0.082 |
ROA | 0.975 |
SkinSen | 0.082 |
Carcinogencity | 0.945 |
EI | 0.018 |
Respiratory | 0.973 |
NR-Aromatase | 0.895 |
Antiviral | Yes |
Prediction | 0.797263 |