Chemoinformaics analysis of Erysopine
Molecular Weight | 285.343 | nRot | 1 |
Heavy Atom Molecular Weight | 266.191 | nRig | 20 |
Exact Molecular Weight | 285.137 | nRing | 4 |
Solubility: LogS | -1.876 | nHRing | 2 |
Solubility: LogP | 1.563 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 40 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 21 | No. of Aromatic Carbocycles | 1 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 19 | 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 | 6 |
No. of Oxygen atom | 3 | No. of Arom Bond | 6 |
nHA | 4 | APOL | 44.5651 |
nHD | 2 | BPOL | 22.5069 |
QED | 0.776 |
Synth | 4.679 |
Natural Product Likeliness | 3.01 |
NR-PPAR-gamma | 0.006 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.076 |
Pgp-sub | 0.94 |
HIA | 0.086 |
CACO-2 | -4.865 |
MDCK | 0.0000206 |
BBB | 0.994 |
PPB | 0.60834 |
VDSS | 2.817 |
FU | 0.283275 |
CYP1A2-inh | 0.026 |
CYP1A2-sub | 0.298 |
CYP2c19-inh | 0.054 |
CYP2c19-sub | 0.778 |
CYP2c9-inh | 0.348 |
CYP2c9-sub | 0.83 |
CYP2d6-inh | 0.102 |
CYP2d6-sub | 0.386 |
CYP3a4-inh | 0.539 |
CYP3a4-sub | 0.925 |
CL | 21.695 |
T12 | 0.824 |
hERG | 0.365 |
Ames | 0.769 |
ROA | 0.076 |
SkinSen | 0.938 |
Carcinogencity | 0.864 |
EI | 0.019 |
Respiratory | 0.753 |
NR-Aromatase | 0.398 |
Antiviral | Yes |
Prediction | 0.715246 |