Chemoinformaics analysis of Koenigine
Molecular Weight | 309.365 | nRot | 1 |
Heavy Atom Molecular Weight | 290.213 | nRig | 20 |
Exact Molecular Weight | 309.137 | nRing | 4 |
Solubility: LogS | -3.448 | nHRing | 2 |
Solubility: LogP | 4.886 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 42 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 23 | No. of Aromatic Carbocycles | 2 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 19 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 19 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 13 |
No. of Oxygen atom | 3 | No. of Arom Bond | 15 |
nHA | 3 | APOL | 47.9051 |
nHD | 2 | BPOL | 23.1029 |
QED | 0.694 |
Synth | 2.909 |
Natural Product Likeliness | 2.115 |
NR-PPAR-gamma | 0.926 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.111 |
Pgp-sub | 0.004 |
HIA | 0.102 |
CACO-2 | -5.11 |
MDCK | 0.0000161 |
BBB | 0.055 |
PPB | 0.982284 |
VDSS | 0.606 |
FU | 0.0243607 |
CYP1A2-inh | 0.977 |
CYP1A2-sub | 0.953 |
CYP2c19-inh | 0.707 |
CYP2c19-sub | 0.387 |
CYP2c9-inh | 0.691 |
CYP2c9-sub | 0.893 |
CYP2d6-inh | 0.881 |
CYP2d6-sub | 0.902 |
CYP3a4-inh | 0.567 |
CYP3a4-sub | 0.35 |
CL | 4.455 |
T12 | 0.29 |
hERG | 0.081 |
Ames | 0.551 |
ROA | 0.98 |
SkinSen | 0.679 |
Carcinogencity | 0.871 |
EI | 0.483 |
Respiratory | 0.968 |
NR-Aromatase | 0.863 |
Antiviral | Yes |
Prediction | 0.782439 |