Chemoinformaics analysis of Echinatin
Molecular Weight | 270.284 | nRot | 4 |
Heavy Atom Molecular Weight | 256.172 | nRig | 14 |
Exact Molecular Weight | 270.089 | nRing | 2 |
Solubility: LogS | -3.317 | nHRing | 0 |
Solubility: LogP | 2.77 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 34 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 20 | No. of Aromatic Carbocycles | 2 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 14 | 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 | 12 |
No. of Oxygen atom | 4 | No. of Arom Bond | 12 |
nHA | 4 | APOL | 39.2631 |
nHD | 2 | BPOL | 16.6489 |
QED | 0.662 |
Synth | 2.002 |
Natural Product Likeliness | 0.408 |
NR-PPAR-gamma | 0.117 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.007 |
Pgp-sub | 0.031 |
HIA | 0.007 |
CACO-2 | -4.712 |
MDCK | 0.0000141 |
BBB | 0.137 |
PPB | 0.985849 |
VDSS | 0.554 |
FU | 0.0124085 |
CYP1A2-inh | 0.966 |
CYP1A2-sub | 0.851 |
CYP2c19-inh | 0.88 |
CYP2c19-sub | 0.066 |
CYP2c9-inh | 0.742 |
CYP2c9-sub | 0.965 |
CYP2d6-inh | 0.646 |
CYP2d6-sub | 0.913 |
CYP3a4-inh | 0.842 |
CYP3a4-sub | 0.293 |
CL | 12 |
T12 | 0.928 |
hERG | 0.064 |
Ames | 0.463 |
ROA | 0.794 |
SkinSen | 0.936 |
Carcinogencity | 0.781 |
EI | 0.978 |
Respiratory | 0.745 |
NR-Aromatase | 0.786 |
Antiviral | No |
Prediction | 0.756934 |