Chemoinformaics analysis of Dihydroxanthyletin
Molecular Weight | 230.263 | nRot | 0 |
Heavy Atom Molecular Weight | 216.151 | nRig | 17 |
Exact Molecular Weight | 230.094 | nRing | 3 |
Solubility: LogS | -4.919 | nHRing | 2 |
Solubility: LogP | 3.42 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 31 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 17 | No. of Aromatic Carbocycles | 1 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 14 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 14 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 10 |
No. of Oxygen atom | 3 | No. of Arom Bond | 11 |
nHA | 3 | APOL | 35.1211 |
nHD | 0 | BPOL | 18.3849 |
QED | 0.653 |
Synth | 2.521 |
Natural Product Likeliness | 1.279 |
NR-PPAR-gamma | 0.055 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.696 |
Pgp-sub | 0.001 |
HIA | 0.003 |
CACO-2 | -4.673 |
MDCK | 0.0000195 |
BBB | 0.048 |
PPB | 0.956158 |
VDSS | 0.658 |
FU | 0.048542 |
CYP1A2-inh | 0.954 |
CYP1A2-sub | 0.931 |
CYP2c19-inh | 0.687 |
CYP2c19-sub | 0.264 |
CYP2c9-inh | 0.278 |
CYP2c9-sub | 0.885 |
CYP2d6-inh | 0.596 |
CYP2d6-sub | 0.854 |
CYP3a4-inh | 0.073 |
CYP3a4-sub | 0.301 |
CL | 10.382 |
T12 | 0.24 |
hERG | 0.025 |
Ames | 0.031 |
ROA | 0.163 |
SkinSen | 0.081 |
Carcinogencity | 0.852 |
EI | 0.63 |
Respiratory | 0.045 |
NR-Aromatase | 0.31 |
Antiviral | No |
Prediction | 0.636794 |