Chemoinformaics analysis of Irilone
Molecular Weight | 298.25 | nRot | 1 |
Heavy Atom Molecular Weight | 288.17 | nRig | 22 |
Exact Molecular Weight | 298.048 | nRing | 4 |
Solubility: LogS | -3.867 | nHRing | 2 |
Solubility: LogP | 2.875 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 32 | No. of Aliphatic Hetero Cycles | 1 |
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 | 10 | 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 | 38.1999 |
nHD | 2 | BPOL | 16.1081 |
QED | 0.718 |
Synth | 2.577 |
Natural Product Likeliness | 1.491 |
NR-PPAR-gamma | 0.936 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.031 |
Pgp-sub | 0.001 |
HIA | 0.004 |
CACO-2 | -4.752 |
MDCK | 0.0000186 |
BBB | 0.013 |
PPB | 0.990047 |
VDSS | 0.5 |
FU | 0.0231871 |
CYP1A2-inh | 0.965 |
CYP1A2-sub | 0.153 |
CYP2c19-inh | 0.918 |
CYP2c19-sub | 0.058 |
CYP2c9-inh | 0.802 |
CYP2c9-sub | 0.891 |
CYP2d6-inh | 0.877 |
CYP2d6-sub | 0.568 |
CYP3a4-inh | 0.766 |
CYP3a4-sub | 0.102 |
CL | 10.034 |
T12 | 0.497 |
hERG | 0.044 |
Ames | 0.128 |
ROA | 0.537 |
SkinSen | 0.8 |
Carcinogencity | 0.789 |
EI | 0.907 |
Respiratory | 0.087 |
NR-Aromatase | 0.194 |
Antiviral | Yes |
Prediction | 0.758429 |