Chemoinformaics analysis of (+)-erysonine
Molecular Weight | 285.343 | nRot | 1 |
Heavy Atom Molecular Weight | 266.191 | nRig | 20 |
Exact Molecular Weight | 285.137 | nRing | 4 |
Solubility: LogS | -1.757 | nHRing | 2 |
Solubility: LogP | 1.113 | 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 | 0.825 |
Synth | 4.505 |
Natural Product Likeliness | 2.842 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.036 |
Pgp-sub | 0.932 |
HIA | 0.525 |
CACO-2 | -4.823 |
MDCK | 0.0000219 |
BBB | 0.993 |
PPB | 0.580293 |
VDSS | 3.536 |
FU | 0.260091 |
CYP1A2-inh | 0.038 |
CYP1A2-sub | 0.496 |
CYP2c19-inh | 0.091 |
CYP2c19-sub | 0.904 |
CYP2c9-inh | 0.274 |
CYP2c9-sub | 0.865 |
CYP2d6-inh | 0.099 |
CYP2d6-sub | 0.667 |
CYP3a4-inh | 0.387 |
CYP3a4-sub | 0.93 |
CL | 16.747 |
T12 | 0.815 |
hERG | 0.227 |
Ames | 0.061 |
ROA | 0.11 |
SkinSen | 0.815 |
Carcinogencity | 0.781 |
EI | 0.012 |
Respiratory | 0.881 |
NR-Aromatase | 0.074 |
Antiviral | Yes |
Prediction | 0.71067 |