Chemoinformaics analysis of Erianin
Molecular Weight | 318.369 | nRot | 7 |
Heavy Atom Molecular Weight | 296.193 | nRig | 12 |
Exact Molecular Weight | 318.147 | nRing | 2 |
Solubility: LogS | -3.707 | nHRing | 0 |
Solubility: LogP | 2.821 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 45 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 23 | No. of Aromatic Carbocycles | 2 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 18 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 5 | No. of Arom Bond | 12 |
nHA | 5 | APOL | 48.7394 |
nHD | 1 | BPOL | 29.0146 |
QED | 0.849 |
Synth | 1.919 |
Natural Product Likeliness | 0.551 |
NR-PPAR-gamma | 0.056 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.949 |
Pgp-sub | 0.931 |
HIA | 0.003 |
CACO-2 | -4.842 |
MDCK | 0.0000214 |
BBB | 0.053 |
PPB | 0.898143 |
VDSS | 0.677 |
FU | 0.0496916 |
CYP1A2-inh | 0.903 |
CYP1A2-sub | 0.961 |
CYP2c19-inh | 0.875 |
CYP2c19-sub | 0.909 |
CYP2c9-inh | 0.695 |
CYP2c9-sub | 0.865 |
CYP2d6-inh | 0.462 |
CYP2d6-sub | 0.938 |
CYP3a4-inh | 0.904 |
CYP3a4-sub | 0.782 |
CL | 11.493 |
T12 | 0.834 |
hERG | 0.228 |
Ames | 0.049 |
ROA | 0.021 |
SkinSen | 0.935 |
Carcinogencity | 0.049 |
EI | 0.291 |
Respiratory | 0.147 |
NR-Aromatase | 0.609 |
Antiviral | Yes |
Prediction | 0.633513 |