Chemoinformaics analysis of 1-[(2E)-3,7-DIMETHYLOCTA-2,6-DIENYL]-3,6,8-TRIHYDROXY-2-METHOXYXANTHEN-9-ONE
Molecular Weight | 410.466 | nRot | 6 |
Heavy Atom Molecular Weight | 384.258 | nRig | 20 |
Exact Molecular Weight | 410.173 | nRing | 3 |
Solubility: LogS | -1.92 | nHRing | 1 |
Solubility: LogP | 1.012 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 56 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 30 | No. of Aromatic Carbocycles | 2 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 26 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 24 | 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 | 62.2286 |
nHD | 3 | BPOL | 30.4234 |
QED | 0.351 |
Synth | 5.208 |
Natural Product Likeliness | 3.719 |
NR-PPAR-gamma | 0.95 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.217 |
Pgp-sub | 0.002 |
HIA | 0.805 |
CACO-2 | -4.807 |
MDCK | 0.000013 |
BBB | 0.269 |
PPB | 0.546724 |
VDSS | 2.014 |
FU | 0.18034 |
CYP1A2-inh | 0.042 |
CYP1A2-sub | 0.327 |
CYP2c19-inh | 0.252 |
CYP2c19-sub | 0.739 |
CYP2c9-inh | 0.451 |
CYP2c9-sub | 0.078 |
CYP2d6-inh | 0.016 |
CYP2d6-sub | 0.199 |
CYP3a4-inh | 0.632 |
CYP3a4-sub | 0.373 |
CL | 11.803 |
T12 | 0.291 |
hERG | 0.013 |
Ames | 0.058 |
ROA | 0.665 |
SkinSen | 0.281 |
Carcinogencity | 0.085 |
EI | 0.056 |
Respiratory | 0.884 |
NR-Aromatase | 0.49 |
Antiviral | Yes |
Prediction | 0.536776 |