Chemoinformaics analysis of ISOKAEMPFERIDE
Molecular Weight | 300.266 | nRot | 2 |
Heavy Atom Molecular Weight | 288.17 | nRig | 18 |
Exact Molecular Weight | 300.063 | nRing | 3 |
Solubility: LogS | -3.577 | nHRing | 1 |
Solubility: LogP | 2.879 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 34 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 22 | No. of Aromatic Carbocycles | 2 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 12 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 16 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 16 |
No. of Oxygen atom | 6 | No. of Arom Bond | 17 |
nHA | 6 | APOL | 39.5335 |
nHD | 3 | BPOL | 16.3785 |
QED | 0.672 |
Synth | 2.327 |
Natural Product Likeliness | 1.452 |
NR-PPAR-gamma | 0.946 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.004 |
Pgp-sub | 0.071 |
HIA | 0.01 |
CACO-2 | -4.813 |
MDCK | 0.0000112 |
BBB | 0.01 |
PPB | 0.960462 |
VDSS | 0.643 |
FU | 0.0605889 |
CYP1A2-inh | 0.975 |
CYP1A2-sub | 0.648 |
CYP2c19-inh | 0.588 |
CYP2c19-sub | 0.055 |
CYP2c9-inh | 0.715 |
CYP2c9-sub | 0.941 |
CYP2d6-inh | 0.766 |
CYP2d6-sub | 0.534 |
CYP3a4-inh | 0.769 |
CYP3a4-sub | 0.118 |
CL | 7.36 |
T12 | 0.898 |
hERG | 0.028 |
Ames | 0.638 |
ROA | 0.182 |
SkinSen | 0.645 |
Carcinogencity | 0.135 |
EI | 0.926 |
Respiratory | 0.136 |
NR-Aromatase | 0.915 |
Antiviral | Yes |
Prediction | 0.78615 |