Chemoinformaics analysis of Irilin D
Molecular Weight | 316.265 | nRot | 2 |
Heavy Atom Molecular Weight | 304.169 | nRig | 18 |
Exact Molecular Weight | 316.058 | nRing | 3 |
Solubility: LogS | -3.53 | nHRing | 1 |
Solubility: LogP | 1.942 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 35 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 23 | No. of Aromatic Carbocycles | 2 |
nHetero | 7 | 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 | 7 | No. of Arom Bond | 17 |
nHA | 7 | APOL | 40.3355 |
nHD | 4 | BPOL | 16.3785 |
QED | 0.535 |
Synth | 2.598 |
Natural Product Likeliness | 1.585 |
NR-PPAR-gamma | 0.959 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.004 |
Pgp-sub | 0.42 |
HIA | 0.015 |
CACO-2 | -5.108 |
MDCK | 0.00000728 |
BBB | 0.006 |
PPB | 0.953181 |
VDSS | 0.527 |
FU | 0.0838528 |
CYP1A2-inh | 0.927 |
CYP1A2-sub | 0.628 |
CYP2c19-inh | 0.093 |
CYP2c19-sub | 0.049 |
CYP2c9-inh | 0.69 |
CYP2c9-sub | 0.678 |
CYP2d6-inh | 0.603 |
CYP2d6-sub | 0.257 |
CYP3a4-inh | 0.228 |
CYP3a4-sub | 0.075 |
CL | 7.252 |
T12 | 0.91 |
hERG | 0.087 |
Ames | 0.305 |
ROA | 0.276 |
SkinSen | 0.938 |
Carcinogencity | 0.118 |
EI | 0.942 |
Respiratory | 0.092 |
NR-Aromatase | 0.698 |
Antiviral | Yes |
Prediction | 0.78737 |