Chemoinformaics analysis of irisquinone
Molecular Weight | 295.338 | nRot | 0 |
Heavy Atom Molecular Weight | 278.202 | nRig | 24 |
Exact Molecular Weight | 295.121 | nRing | 5 |
Solubility: LogS | -2.67 | nHRing | 2 |
Solubility: LogP | 2.257 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 39 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 22 | No. of Aromatic Carbocycles | 2 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 17 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 18 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 12 |
No. of Oxygen atom | 3 | No. of Arom Bond | 12 |
nHA | 4 | APOL | 44.9015 |
nHD | 1 | BPOL | 22.2365 |
QED | 0.811 |
Synth | 3.474 |
Natural Product Likeliness | 1.699 |
NR-PPAR-gamma | 0.008 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.032 |
Pgp-sub | 0.452 |
HIA | 0.003 |
CACO-2 | -4.594 |
MDCK | 0.0000283 |
BBB | 0.989 |
PPB | 0.855079 |
VDSS | 3.405 |
FU | 0.132021 |
CYP1A2-inh | 0.749 |
CYP1A2-sub | 0.753 |
CYP2c19-inh | 0.235 |
CYP2c19-sub | 0.928 |
CYP2c9-inh | 0.034 |
CYP2c9-sub | 0.576 |
CYP2d6-inh | 0.928 |
CYP2d6-sub | 0.897 |
CYP3a4-inh | 0.607 |
CYP3a4-sub | 0.858 |
CL | 11.758 |
T12 | 0.143 |
hERG | 0.246 |
Ames | 0.923 |
ROA | 0.681 |
SkinSen | 0.126 |
Carcinogencity | 0.574 |
EI | 0.009 |
Respiratory | 0.647 |
NR-Aromatase | 0.006 |
Antiviral | Yes |
Prediction | 0.80235 |