Chemoinformaics analysis of ARECOLIDINE
Molecular Weight | 155.197 | nRot | 2 |
Heavy Atom Molecular Weight | 142.093 | nRig | 6 |
Exact Molecular Weight | 155.095 | nRing | 1 |
Solubility: LogS | -0.69 | nHRing | 1 |
Solubility: LogP | 0.686 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 24 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 11 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 13 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 8 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 3 | APOL | 24.7323 |
nHD | 0 | BPOL | 18.2237 |
QED | 0.592 |
Synth | 3.493 |
Natural Product Likeliness | 1.834 |
NR-PPAR-gamma | 0.006 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.685 |
HIA | 0.031 |
CACO-2 | -4.395 |
MDCK | 0.0000302 |
BBB | 0.918 |
PPB | 0.148817 |
VDSS | 1.359 |
FU | 0.671929 |
CYP1A2-inh | 0.307 |
CYP1A2-sub | 0.369 |
CYP2c19-inh | 0.2 |
CYP2c19-sub | 0.891 |
CYP2c9-inh | 0.013 |
CYP2c9-sub | 0.084 |
CYP2d6-inh | 0.036 |
CYP2d6-sub | 0.852 |
CYP3a4-inh | 0.07 |
CYP3a4-sub | 0.395 |
CL | 8.522 |
T12 | 0.877 |
hERG | 0.022 |
Ames | 0.012 |
ROA | 0.22 |
SkinSen | 0.906 |
Carcinogencity | 0.323 |
EI | 0.868 |
Respiratory | 0.956 |
NR-Aromatase | 0.616 |
Antiviral | No |
Prediction | 0.94595 |