Chemoinformaics analysis of Alvaxanthone
Molecular Weight | 396.439 | nRot | 4 |
Heavy Atom Molecular Weight | 372.247 | nRig | 19 |
Exact Molecular Weight | 396.157 | nRing | 3 |
Solubility: LogS | -3.31 | nHRing | 1 |
Solubility: LogP | 5.502 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 53 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 29 | No. of Aromatic Carbocycles | 2 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 23 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 14 |
No. of Oxygen atom | 6 | No. of Arom Bond | 16 |
nHA | 6 | APOL | 59.225 |
nHD | 4 | BPOL | 26.681 |
QED | 0.288 |
Synth | 3.492 |
Natural Product Likeliness | 2.5 |
NR-PPAR-gamma | 0.971 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.9 |
Pgp-sub | 0.01 |
HIA | 0.265 |
CACO-2 | -4.89 |
MDCK | 0.0000129 |
BBB | 0.006 |
PPB | 0.925338 |
VDSS | 0.921 |
FU | 0.117432 |
CYP1A2-inh | 0.79 |
CYP1A2-sub | 0.222 |
CYP2c19-inh | 0.473 |
CYP2c19-sub | 0.056 |
CYP2c9-inh | 0.765 |
CYP2c9-sub | 0.742 |
CYP2d6-inh | 0.531 |
CYP2d6-sub | 0.181 |
CYP3a4-inh | 0.162 |
CYP3a4-sub | 0.071 |
CL | 1.266 |
T12 | 0.6 |
hERG | 0.003 |
Ames | 0.539 |
ROA | 0.116 |
SkinSen | 0.898 |
Carcinogencity | 0.237 |
EI | 0.907 |
Respiratory | 0.238 |
NR-Aromatase | 0.941 |
Antiviral | Yes |
Prediction | 0.519612 |