Chemoinformaics analysis of Effusanin E
Molecular Weight | 364.438 | nRot | 0 |
Heavy Atom Molecular Weight | 336.214 | nRig | 24 |
Exact Molecular Weight | 364.189 | nRing | 6 |
Solubility: LogS | -3.413 | nHRing | 2 |
Solubility: LogP | 1.054 | No. of Aliphatic Rings | 6 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 54 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 26 | No. of Aromatic Carbocycles | 0 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 4 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 28 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 20 | No. of Saturated Rings | 6 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 6 | No. of Arom Bond | 0 |
nHA | 6 | APOL | 56.8822 |
nHD | 4 | BPOL | 30.6938 |
QED | 0.463 |
Synth | 6.956 |
Natural Product Likeliness | 4.056 |
NR-PPAR-gamma | 0.014 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.001 |
Pgp-sub | 0.996 |
HIA | 0.025 |
CACO-2 | -5.384 |
MDCK | 0.00000944 |
BBB | 0.272 |
PPB | 0.431675 |
VDSS | 0.739 |
FU | 0.6232 |
CYP1A2-inh | 0.008 |
CYP1A2-sub | 0.242 |
CYP2c19-inh | 0.011 |
CYP2c19-sub | 0.71 |
CYP2c9-inh | 0.009 |
CYP2c9-sub | 0.044 |
CYP2d6-inh | 0.003 |
CYP2d6-sub | 0.161 |
CYP3a4-inh | 0.017 |
CYP3a4-sub | 0.149 |
CL | 3.943 |
T12 | 0.495 |
hERG | 0.081 |
Ames | 0.099 |
ROA | 0.672 |
SkinSen | 0.205 |
Carcinogencity | 0.656 |
EI | 0.017 |
Respiratory | 0.984 |
NR-Aromatase | 0.889 |
Antiviral | Yes |
Prediction | 0.623307 |