Chemoinformaics analysis of ACALYPHINE
Molecular Weight | 360.319 | nRot | 4 |
Heavy Atom Molecular Weight | 340.159 | nRig | 14 |
Exact Molecular Weight | 360.117 | nRing | 2 |
Solubility: LogS | -1.085 | nHRing | 2 |
Solubility: LogP | -1.685 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 45 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 25 | No. of Aromatic Carbocycles | 0 |
nHetero | 11 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 20 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 14 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 0 |
No. of Oxygen atom | 9 | No. of Arom Bond | 0 |
nHA | 10 | APOL | 46.1339 |
nHD | 5 | BPOL | 28.4201 |
QED | 0.337 |
Synth | 4.801 |
Natural Product Likeliness | 1.613 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.001 |
Pgp-sub | 0.626 |
HIA | 0.976 |
CACO-2 | -5.941 |
MDCK | 0.000295682 |
BBB | 0.403 |
PPB | 0.1617 |
VDSS | 0.313 |
FU | 0.795602 |
CYP1A2-inh | 0.002 |
CYP1A2-sub | 0.702 |
CYP2c19-inh | 0.012 |
CYP2c19-sub | 0.106 |
CYP2c9-inh | 0.002 |
CYP2c9-sub | 0.073 |
CYP2d6-inh | 0.001 |
CYP2d6-sub | 0.067 |
CYP3a4-inh | 0.004 |
CYP3a4-sub | 0.019 |
CL | 1.563 |
T12 | 0.746 |
hERG | 0.013 |
Ames | 0.801 |
ROA | 0.954 |
SkinSen | 0.054 |
Carcinogencity | 0.684 |
EI | 0.009 |
Respiratory | 0.972 |
NR-Aromatase | 0.082 |
Antiviral | Yes |
Prediction | 0.711332 |