Chemoinformaics analysis of Cycloethuliacoumarin
Molecular Weight | 276.376 | nRot | 2 |
Heavy Atom Molecular Weight | 252.184 | nRig | 25 |
Exact Molecular Weight | 276.173 | nRing | 4 |
Solubility: LogS | -6.487 | nHRing | 2 |
Solubility: LogP | 7.453 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 44 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 20 | No. of Aromatic Carbocycles | 1 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 17 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 3 | No. of Arom Bond | 6 |
nHA | 3 | APOL | 46.799 |
nHD | 1 | BPOL | 27.549 |
QED | 0.421 |
Synth | 4.879 |
Natural Product Likeliness | 3.233 |
NR-PPAR-gamma | 0.013 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.114 |
Pgp-sub | 0 |
HIA | 0.012 |
CACO-2 | -4.915 |
MDCK | 0.00000747 |
BBB | 0.644 |
PPB | 0.998885 |
VDSS | 2.103 |
FU | 0.0177997 |
CYP1A2-inh | 0.019 |
CYP1A2-sub | 0.443 |
CYP2c19-inh | 0.058 |
CYP2c19-sub | 0.967 |
CYP2c9-inh | 0.071 |
CYP2c9-sub | 0.156 |
CYP2d6-inh | 0.109 |
CYP2d6-sub | 0.639 |
CYP3a4-inh | 0.165 |
CYP3a4-sub | 0.651 |
CL | 17.935 |
T12 | 0.009 |
hERG | 0.01 |
Ames | 0.027 |
ROA | 0.356 |
SkinSen | 0.044 |
Carcinogencity | 0.031 |
EI | 0.024 |
Respiratory | 0.884 |
NR-Aromatase | 0.726 |
Antiviral | No |
Prediction | 0.63811 |