Chemoinformaics analysis of ERGOSINE
Molecular Weight | 547.656 | nRot | 4 |
Heavy Atom Molecular Weight | 510.36 | nRig | 36 |
Exact Molecular Weight | 547.279 | nRing | 7 |
Solubility: LogS | -3.472 | nHRing | 5 |
Solubility: LogP | 3.296 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 77 | No. of Aliphatic Hetero Cycles | 4 |
No. of Heavy Atom | 40 | No. of Aromatic Carbocycles | 1 |
nHetero | 10 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 37 | No. of Saturated Hetero Cycles | 3 |
No. of Carbon atom | 30 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 5 | No. of Arom Atom | 9 |
No. of Oxygen atom | 5 | No. of Arom Bond | 10 |
nHA | 6 | APOL | 84.2813 |
nHD | 3 | BPOL | 47.7287 |
QED | 0.538 |
Synth | 4.959 |
Natural Product Likeliness | 0.955 |
NR-PPAR-gamma | 0.02 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.999 |
Pgp-sub | 0.003 |
HIA | 0.391 |
CACO-2 | -4.952 |
MDCK | 0.0000168 |
BBB | 0.646 |
PPB | 0.836494 |
VDSS | 1.922 |
FU | 0.169917 |
CYP1A2-inh | 0.007 |
CYP1A2-sub | 0.277 |
CYP2c19-inh | 0.544 |
CYP2c19-sub | 0.916 |
CYP2c9-inh | 0.919 |
CYP2c9-sub | 0.239 |
CYP2d6-inh | 0.013 |
CYP2d6-sub | 0.167 |
CYP3a4-inh | 0.93 |
CYP3a4-sub | 0.961 |
CL | 15.397 |
T12 | 0.326 |
hERG | 0.028 |
Ames | 0.011 |
ROA | 0.787 |
SkinSen | 0.24 |
Carcinogencity | 0.954 |
EI | 0.004 |
Respiratory | 0.329 |
NR-Aromatase | 0.006 |
Antiviral | Yes |
Prediction | 0.853737 |