Chemoinformaics analysis of Irilin A
Molecular Weight | 314.293 | nRot | 3 |
Heavy Atom Molecular Weight | 300.181 | nRig | 18 |
Exact Molecular Weight | 314.079 | nRing | 3 |
Solubility: LogS | -3.436 | nHRing | 1 |
Solubility: LogP | 2.948 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 37 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 23 | No. of Aromatic Carbocycles | 2 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 14 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 17 | 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 | 42.5371 |
nHD | 2 | BPOL | 20.1209 |
QED | 0.772 |
Synth | 2.392 |
Natural Product Likeliness | 1.308 |
NR-PPAR-gamma | 0.966 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.016 |
Pgp-sub | 0.016 |
HIA | 0.01 |
CACO-2 | -4.837 |
MDCK | 0.0000206 |
BBB | 0.022 |
PPB | 0.956888 |
VDSS | 0.432 |
FU | 0.0681346 |
CYP1A2-inh | 0.84 |
CYP1A2-sub | 0.926 |
CYP2c19-inh | 0.706 |
CYP2c19-sub | 0.072 |
CYP2c9-inh | 0.809 |
CYP2c9-sub | 0.836 |
CYP2d6-inh | 0.638 |
CYP2d6-sub | 0.602 |
CYP3a4-inh | 0.485 |
CYP3a4-sub | 0.187 |
CL | 3.534 |
T12 | 0.748 |
hERG | 0.113 |
Ames | 0.192 |
ROA | 0.476 |
SkinSen | 0.709 |
Carcinogencity | 0.213 |
EI | 0.901 |
Respiratory | 0.099 |
NR-Aromatase | 0.77 |
Antiviral | Yes |
Prediction | 0.781817 |