Chemoinformaics analysis of Abruquinone A
Molecular Weight | 360.362 | nRot | 5 |
Heavy Atom Molecular Weight | 340.202 | nRig | 17 |
Exact Molecular Weight | 360.121 | nRing | 3 |
Solubility: LogS | -4.221 | nHRing | 1 |
Solubility: LogP | 3.131 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 46 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 26 | No. of Aromatic Carbocycles | 1 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 20 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 19 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 7 | No. of Arom Bond | 6 |
nHA | 7 | APOL | 50.6799 |
nHD | 0 | BPOL | 30.4801 |
QED | 0.792 |
Synth | 2.901 |
Natural Product Likeliness | 1.469 |
NR-PPAR-gamma | 0.052 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.013 |
Pgp-sub | 0.003 |
HIA | 0.015 |
CACO-2 | -4.891 |
MDCK | 0.0000141 |
BBB | 0.033 |
PPB | 0.888047 |
VDSS | 0.841 |
FU | 0.156832 |
CYP1A2-inh | 0.416 |
CYP1A2-sub | 0.93 |
CYP2c19-inh | 0.358 |
CYP2c19-sub | 0.776 |
CYP2c9-inh | 0.51 |
CYP2c9-sub | 0.744 |
CYP2d6-inh | 0.082 |
CYP2d6-sub | 0.813 |
CYP3a4-inh | 0.632 |
CYP3a4-sub | 0.866 |
CL | 10.472 |
T12 | 0.796 |
hERG | 0.263 |
Ames | 0.087 |
ROA | 0.315 |
SkinSen | 0.935 |
Carcinogencity | 0.069 |
EI | 0.22 |
Respiratory | 0.683 |
NR-Aromatase | 0.135 |
Antiviral | Yes |
Prediction | 0.53582 |