Chemoinformaics analysis of TANAKINE
Molecular Weight | 219.284 | nRot | 3 |
Heavy Atom Molecular Weight | 202.148 | nRig | 10 |
Exact Molecular Weight | 219.126 | nRing | 2 |
Solubility: LogS | -2.001 | nHRing | 1 |
Solubility: LogP | 1.736 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 33 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 16 | No. of Aromatic Carbocycles | 1 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 17 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 13 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 9 |
No. of Oxygen atom | 2 | No. of Arom Bond | 10 |
nHA | 2 | APOL | 35.7495 |
nHD | 3 | BPOL | 17.6245 |
QED | 0.737 |
Synth | 2.632 |
Natural Product Likeliness | 0.996 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.001 |
Pgp-sub | 0.202 |
HIA | 0.011 |
CACO-2 | -4.451 |
MDCK | 0.000017 |
BBB | 0.914 |
PPB | 0.610145 |
VDSS | 0.715 |
FU | 0.347847 |
CYP1A2-inh | 0.358 |
CYP1A2-sub | 0.513 |
CYP2c19-inh | 0.128 |
CYP2c19-sub | 0.663 |
CYP2c9-inh | 0.036 |
CYP2c9-sub | 0.919 |
CYP2d6-inh | 0.212 |
CYP2d6-sub | 0.754 |
CYP3a4-inh | 0.038 |
CYP3a4-sub | 0.324 |
CL | 9.013 |
T12 | 0.807 |
hERG | 0.028 |
Ames | 0.028 |
ROA | 0.638 |
SkinSen | 0.191 |
Carcinogencity | 0.074 |
EI | 0.837 |
Respiratory | 0.108 |
NR-Aromatase | 0.829 |
Antiviral | No |
Prediction | 0.629349 |