Chemoinformaics analysis of EMBELIN
Molecular Weight | 294.391 | nRot | 10 |
Heavy Atom Molecular Weight | 268.183 | nRig | 7 |
Exact Molecular Weight | 294.183 | nRing | 1 |
Solubility: LogS | -3.397 | nHRing | 0 |
Solubility: LogP | 4.935 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 47 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 21 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 26 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 17 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 4 | No. of Arom Bond | 0 |
nHA | 4 | APOL | 48.9346 |
nHD | 2 | BPOL | 27.8194 |
QED | 0.236 |
Synth | 2.631 |
Natural Product Likeliness | 1.553 |
NR-PPAR-gamma | 0.979 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.002 |
Pgp-sub | 0.003 |
HIA | 0.006 |
CACO-2 | -4.905 |
MDCK | 0.0000252 |
BBB | 0.023 |
PPB | 0.987839 |
VDSS | 3.419 |
FU | 0.0155731 |
CYP1A2-inh | 0.799 |
CYP1A2-sub | 0.27 |
CYP2c19-inh | 0.334 |
CYP2c19-sub | 0.061 |
CYP2c9-inh | 0.457 |
CYP2c9-sub | 0.785 |
CYP2d6-inh | 0.794 |
CYP2d6-sub | 0.375 |
CYP3a4-inh | 0.128 |
CYP3a4-sub | 0.049 |
CL | 10.018 |
T12 | 0.878 |
hERG | 0.013 |
Ames | 0.545 |
ROA | 0.083 |
SkinSen | 0.971 |
Carcinogencity | 0.247 |
EI | 0.938 |
Respiratory | 0.22 |
NR-Aromatase | 0.902 |
Antiviral | Yes |
Prediction | 0.68912 |