Chemoinformaics analysis of Aurone
Molecular Weight | 222.243 | nRot | 1 |
Heavy Atom Molecular Weight | 212.163 | nRig | 24 |
Exact Molecular Weight | 222.068 | nRing | 3 |
Solubility: LogS | -3.825 | nHRing | 1 |
Solubility: LogP | 0.193 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 27 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 17 | No. of Aromatic Carbocycles | 2 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 10 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 15 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 2 | No. of Arom Bond | 12 |
nHA | 2 | APOL | 33.3219 |
nHD | 0 | BPOL | 12.6361 |
QED | 0.272 |
Synth | 3.928 |
Natural Product Likeliness | 1.924 |
NR-PPAR-gamma | 0.942 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.043 |
Pgp-sub | 0.879 |
HIA | 0.568 |
CACO-2 | -5.987 |
MDCK | 0.0000247 |
BBB | 0.15 |
PPB | 0.762109 |
VDSS | 1.011 |
FU | 0.203302 |
CYP1A2-inh | 0.027 |
CYP1A2-sub | 0.292 |
CYP2c19-inh | 0.011 |
CYP2c19-sub | 0.118 |
CYP2c9-inh | 0.005 |
CYP2c9-sub | 0.543 |
CYP2d6-inh | 0.016 |
CYP2d6-sub | 0.204 |
CYP3a4-inh | 0.035 |
CYP3a4-sub | 0.034 |
CL | 3.786 |
T12 | 0.743 |
hERG | 0.041 |
Ames | 0.736 |
ROA | 0.09 |
SkinSen | 0.034 |
Carcinogencity | 0.072 |
EI | 0.01 |
Respiratory | 0.016 |
NR-Aromatase | 0.892 |
Antiviral | No |
Prediction | 0.698204 |