Chemoinformaics analysis of EUPHORBIASTEROID
Molecular Weight | 552.664 | nRot | 5 |
Heavy Atom Molecular Weight | 512.344 | nRig | 30 |
Exact Molecular Weight | 552.272 | nRing | 5 |
Solubility: LogS | -5.222 | nHRing | 1 |
Solubility: LogP | 4.287 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 3 |
Atoms Count | 80 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 40 | No. of Aromatic Carbocycles | 1 |
nHetero | 8 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 40 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 32 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 8 | No. of Arom Bond | 6 |
nHA | 8 | APOL | 86.5277 |
nHD | 0 | BPOL | 50.5443 |
QED | 0.301 |
Synth | 5.712 |
Natural Product Likeliness | 2.365 |
NR-PPAR-gamma | 0.1 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 1 |
Pgp-sub | 0 |
HIA | 0.029 |
CACO-2 | -5.03 |
MDCK | 0.0000359 |
BBB | 0.703 |
PPB | 0.904239 |
VDSS | 0.996 |
FU | 0.107594 |
CYP1A2-inh | 0.016 |
CYP1A2-sub | 0.08 |
CYP2c19-inh | 0.21 |
CYP2c19-sub | 0.447 |
CYP2c9-inh | 0.535 |
CYP2c9-sub | 0.069 |
CYP2d6-inh | 0.06 |
CYP2d6-sub | 0.056 |
CYP3a4-inh | 0.84 |
CYP3a4-sub | 0.712 |
CL | 8.304 |
T12 | 0.083 |
hERG | 0.111 |
Ames | 0.026 |
ROA | 0.983 |
SkinSen | 0.404 |
Carcinogencity | 0.03 |
EI | 0.007 |
Respiratory | 0.026 |
NR-Aromatase | 0.397 |
Antiviral | Yes |
Prediction | 0.821537 |