Chemoinformaics analysis of Eduline
Molecular Weight | 265.312 | nRot | 2 |
Heavy Atom Molecular Weight | 250.192 | nRig | 18 |
Exact Molecular Weight | 265.11 | nRing | 3 |
Solubility: LogS | -4.529 | nHRing | 1 |
Solubility: LogP | 3.225 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 35 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 20 | No. of Aromatic Carbocycles | 2 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 15 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 17 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 16 |
No. of Oxygen atom | 2 | No. of Arom Bond | 17 |
nHA | 3 | APOL | 41.0959 |
nHD | 0 | BPOL | 19.3621 |
QED | 0.712 |
Synth | 1.917 |
Natural Product Likeliness | -0.211 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.011 |
Pgp-sub | 0.004 |
HIA | 0.005 |
CACO-2 | -4.775 |
MDCK | 0.0000315 |
BBB | 0.841 |
PPB | 0.96937 |
VDSS | 0.695 |
FU | 0.0165201 |
CYP1A2-inh | 0.968 |
CYP1A2-sub | 0.942 |
CYP2c19-inh | 0.877 |
CYP2c19-sub | 0.31 |
CYP2c9-inh | 0.657 |
CYP2c9-sub | 0.911 |
CYP2d6-inh | 0.37 |
CYP2d6-sub | 0.926 |
CYP3a4-inh | 0.51 |
CYP3a4-sub | 0.288 |
CL | 6.165 |
T12 | 0.213 |
hERG | 0.171 |
Ames | 0.928 |
ROA | 0.119 |
SkinSen | 0.709 |
Carcinogencity | 0.792 |
EI | 0.943 |
Respiratory | 0.741 |
NR-Aromatase | 0.13 |
Antiviral | Yes |
Prediction | 0.713581 |