Chemoinformaics analysis of kynurenine
Molecular Weight | 208.217 | nRot | 4 |
Heavy Atom Molecular Weight | 196.121 | nRig | 8 |
Exact Molecular Weight | 208.085 | nRing | 1 |
Solubility: LogS | -1.842 | nHRing | 0 |
Solubility: LogP | -1.853 | No. of Aliphatic Rings | 0 |
Acid Count | 1 | No. of Aromatic Rings | 1 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 27 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 15 | No. of Aromatic Carbocycles | 1 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 12 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 10 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 6 |
No. of Oxygen atom | 3 | No. of Arom Bond | 6 |
nHA | 4 | APOL | 29.3075 |
nHD | 3 | BPOL | 12.6345 |
QED | 0.486 |
Synth | 2.49 |
Natural Product Likeliness | 0.668 |
NR-PPAR-gamma | 0.135 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.001 |
Pgp-sub | 0.598 |
HIA | 0.012 |
CACO-2 | -5.915 |
MDCK | 0.00178704 |
BBB | 0.537 |
PPB | 0.211101 |
VDSS | 0.334 |
FU | 0.777012 |
CYP1A2-inh | 0.036 |
CYP1A2-sub | 0.032 |
CYP2c19-inh | 0.06 |
CYP2c19-sub | 0.055 |
CYP2c9-inh | 0.025 |
CYP2c9-sub | 0.199 |
CYP2d6-inh | 0.034 |
CYP2d6-sub | 0.242 |
CYP3a4-inh | 0.022 |
CYP3a4-sub | 0.075 |
CL | 8.468 |
T12 | 0.522 |
hERG | 0.046 |
Ames | 0.058 |
ROA | 0.172 |
SkinSen | 0.261 |
Carcinogencity | 0.069 |
EI | 0.032 |
Respiratory | 0.36 |
NR-Aromatase | 0.009 |
Antiviral | No |
Prediction | 0.877823 |