Chemoinformaics analysis of Irisoquin
Molecular Weight | 406.607 | nRot | 18 |
Heavy Atom Molecular Weight | 364.271 | nRig | 7 |
Exact Molecular Weight | 406.308 | nRing | 1 |
Solubility: LogS | -4.177 | nHRing | 0 |
Solubility: LogP | 8.384 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 71 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 29 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 42 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 25 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 4 | No. of Arom Bond | 0 |
nHA | 4 | APOL | 72.9633 |
nHD | 1 | BPOL | 45.6067 |
QED | 0.109 |
Synth | 2.569 |
Natural Product Likeliness | 1.308 |
NR-PPAR-gamma | 0.984 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.146 |
Pgp-sub | 0.011 |
HIA | 0.006 |
CACO-2 | -5.014 |
MDCK | 0.0000131 |
BBB | 0.017 |
PPB | 1.00369 |
VDSS | 8.563 |
FU | 0.0148547 |
CYP1A2-inh | 0.323 |
CYP1A2-sub | 0.216 |
CYP2c19-inh | 0.536 |
CYP2c19-sub | 0.068 |
CYP2c9-inh | 0.172 |
CYP2c9-sub | 0.97 |
CYP2d6-inh | 0.625 |
CYP2d6-sub | 0.867 |
CYP3a4-inh | 0.198 |
CYP3a4-sub | 0.027 |
CL | 6.16 |
T12 | 0.425 |
hERG | 0.049 |
Ames | 0.075 |
ROA | 0.061 |
SkinSen | 0.978 |
Carcinogencity | 0.045 |
EI | 0.939 |
Respiratory | 0.683 |
NR-Aromatase | 0.915 |
Antiviral | Yes |
Prediction | 0.610364 |