Chemoinformaics analysis of Koenoline
Molecular Weight | 227.263 | nRot | 2 |
Heavy Atom Molecular Weight | 214.159 | nRig | 15 |
Exact Molecular Weight | 227.095 | nRing | 3 |
Solubility: LogS | -3.402 | nHRing | 1 |
Solubility: LogP | 2.664 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 30 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 17 | No. of Aromatic Carbocycles | 2 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 13 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 14 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 13 |
No. of Oxygen atom | 2 | No. of Arom Bond | 15 |
nHA | 2 | APOL | 34.7523 |
nHD | 2 | BPOL | 15.3477 |
QED | 0.707 |
Synth | 2.014 |
Natural Product Likeliness | 0.627 |
NR-PPAR-gamma | 0.178 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.014 |
Pgp-sub | 0.008 |
HIA | 0.019 |
CACO-2 | -4.785 |
MDCK | 0.0000126 |
BBB | 0.84 |
PPB | 0.819901 |
VDSS | 0.891 |
FU | 0.0867001 |
CYP1A2-inh | 0.991 |
CYP1A2-sub | 0.951 |
CYP2c19-inh | 0.592 |
CYP2c19-sub | 0.442 |
CYP2c9-inh | 0.233 |
CYP2c9-sub | 0.858 |
CYP2d6-inh | 0.898 |
CYP2d6-sub | 0.903 |
CYP3a4-inh | 0.576 |
CYP3a4-sub | 0.504 |
CL | 7.882 |
T12 | 0.768 |
hERG | 0.022 |
Ames | 0.65 |
ROA | 0.04 |
SkinSen | 0.687 |
Carcinogencity | 0.628 |
EI | 0.944 |
Respiratory | 0.966 |
NR-Aromatase | 0.327 |
Antiviral | Yes |
Prediction | 0.706466 |