Chemoinformaics analysis of Erysodin
Molecular Weight | 299.37 | nRot | 2 |
Heavy Atom Molecular Weight | 278.202 | nRig | 20 |
Exact Molecular Weight | 299.152 | nRing | 4 |
Solubility: LogS | -2.166 | nHRing | 2 |
Solubility: LogP | 1.778 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 43 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 22 | No. of Aromatic Carbocycles | 1 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 21 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 18 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 6 |
No. of Oxygen atom | 3 | No. of Arom Bond | 6 |
nHA | 4 | APOL | 47.5687 |
nHD | 1 | BPOL | 26.2493 |
QED | 0.91 |
Synth | 4.555 |
Natural Product Likeliness | 2.872 |
NR-PPAR-gamma | 0.007 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.897 |
Pgp-sub | 0.791 |
HIA | 0.119 |
CACO-2 | -4.753 |
MDCK | 0.0000267 |
BBB | 0.997 |
PPB | 0.718236 |
VDSS | 2.575 |
FU | 0.139058 |
CYP1A2-inh | 0.031 |
CYP1A2-sub | 0.496 |
CYP2c19-inh | 0.076 |
CYP2c19-sub | 0.923 |
CYP2c9-inh | 0.234 |
CYP2c9-sub | 0.708 |
CYP2d6-inh | 0.113 |
CYP2d6-sub | 0.71 |
CYP3a4-inh | 0.599 |
CYP3a4-sub | 0.936 |
CL | 17.165 |
T12 | 0.764 |
hERG | 0.26 |
Ames | 0.23 |
ROA | 0.094 |
SkinSen | 0.863 |
Carcinogencity | 0.843 |
EI | 0.011 |
Respiratory | 0.879 |
NR-Aromatase | 0.272 |
Antiviral | Yes |
Prediction | 0.686586 |