Chemoinformaics analysis of clausenolide-1-ethylether
Molecular Weight | 488.577 | nRot | 3 |
Heavy Atom Molecular Weight | 452.289 | nRig | 29 |
Exact Molecular Weight | 488.241 | nRing | 6 |
Solubility: LogS | -4.491 | nHRing | 4 |
Solubility: LogP | 2.923 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 71 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 35 | No. of Aromatic Carbocycles | 0 |
nHetero | 8 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 36 | No. of Saturated Hetero Cycles | 3 |
No. of Carbon atom | 27 | 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 | 75.5106 |
nHD | 1 | BPOL | 46.5315 |
QED | 0.508 |
Synth | 5.973 |
Natural Product Likeliness | 3.208 |
NR-PPAR-gamma | 0.231 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.996 |
Pgp-sub | 0.012 |
HIA | 0.042 |
CACO-2 | -5.301 |
MDCK | 0.0000317 |
BBB | 0.99 |
PPB | 0.804223 |
VDSS | 1.14 |
FU | 0.217679 |
CYP1A2-inh | 0.004 |
CYP1A2-sub | 0.897 |
CYP2c19-inh | 0.04 |
CYP2c19-sub | 0.879 |
CYP2c9-inh | 0.088 |
CYP2c9-sub | 0.025 |
CYP2d6-inh | 0.005 |
CYP2d6-sub | 0.196 |
CYP3a4-inh | 0.677 |
CYP3a4-sub | 0.874 |
CL | 13.848 |
T12 | 0.057 |
hERG | 0.001 |
Ames | 0.083 |
ROA | 0.993 |
SkinSen | 0.025 |
Carcinogencity | 0.942 |
EI | 0.023 |
Respiratory | 0.982 |
NR-Aromatase | 0.887 |
Antiviral | Yes |
Prediction | 0.829838 |