Chemoinformaics analysis of Abrine
Molecular Weight | 218.256 | nRot | 4 |
Heavy Atom Molecular Weight | 204.144 | nRig | 11 |
Exact Molecular Weight | 218.106 | nRing | 2 |
Solubility: LogS | -1.936 | nHRing | 1 |
Solubility: LogP | -0.859 | No. of Aliphatic Rings | 0 |
Acid Count | 1 | No. of Aromatic Rings | 2 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 30 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 16 | No. of Aromatic Carbocycles | 1 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 14 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 12 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 9 |
No. of Oxygen atom | 2 | No. of Arom Bond | 10 |
nHA | 2 | APOL | 33.1791 |
nHD | 3 | BPOL | 16.0529 |
QED | 0.726 |
Synth | 2.374 |
Natural Product Likeliness | 0.356 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.001 |
HIA | 0.01 |
CACO-2 | -5.14 |
MDCK | 0.00000622 |
BBB | 0.419 |
PPB | 0.173851 |
VDSS | 1.169 |
FU | 0.760963 |
CYP1A2-inh | 0.069 |
CYP1A2-sub | 0.298 |
CYP2c19-inh | 0.065 |
CYP2c19-sub | 0.067 |
CYP2c9-inh | 0.008 |
CYP2c9-sub | 0.839 |
CYP2d6-inh | 0.02 |
CYP2d6-sub | 0.797 |
CYP3a4-inh | 0.009 |
CYP3a4-sub | 0.048 |
CL | 6.728 |
T12 | 0.883 |
hERG | 0.078 |
Ames | 0.007 |
ROA | 0.726 |
SkinSen | 0.267 |
Carcinogencity | 0.115 |
EI | 0.017 |
Respiratory | 0.304 |
NR-Aromatase | 0.003 |
Antiviral | No |
Prediction | 0.682887 |