Chemoinformaics analysis of Euphorbin E
Molecular Weight | 566.691 | nRot | 5 |
Heavy Atom Molecular Weight | 524.355 | nRig | 26 |
Exact Molecular Weight | 566.288 | nRing | 3 |
Solubility: LogS | -5.365 | nHRing | 0 |
Solubility: LogP | 5.374 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 83 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 41 | No. of Aromatic Carbocycles | 1 |
nHetero | 8 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 42 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 33 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 8 | No. of Arom Bond | 6 |
nHA | 8 | APOL | 89.5313 |
nHD | 0 | BPOL | 52.5507 |
QED | 0.239 |
Synth | 5.141 |
Natural Product Likeliness | 1.338 |
NR-PPAR-gamma | 0.053 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 1 |
Pgp-sub | 0.005 |
HIA | 0.016 |
CACO-2 | -4.781 |
MDCK | 0.0000195 |
BBB | 0.026 |
PPB | 0.973621 |
VDSS | 1.462 |
FU | 0.0501631 |
CYP1A2-inh | 0.068 |
CYP1A2-sub | 0.048 |
CYP2c19-inh | 0.442 |
CYP2c19-sub | 0.262 |
CYP2c9-inh | 0.944 |
CYP2c9-sub | 0.108 |
CYP2d6-inh | 0.16 |
CYP2d6-sub | 0.063 |
CYP3a4-inh | 0.905 |
CYP3a4-sub | 0.813 |
CL | 3.013 |
T12 | 0.318 |
hERG | 0.001 |
Ames | 0.009 |
ROA | 0.031 |
SkinSen | 0.937 |
Carcinogencity | 0.084 |
EI | 0.12 |
Respiratory | 0.402 |
NR-Aromatase | 0.035 |
Antiviral | Yes |
Prediction | 0.827523 |