Chemoinformaics analysis of 5,8-Dihydroxy-2,2-dimethylpyrano[3,2-b]xanthen-6-one
Molecular Weight | 310.305 | nRot | 0 |
Heavy Atom Molecular Weight | 296.193 | nRig | 22 |
Exact Molecular Weight | 310.084 | nRing | 4 |
Solubility: LogS | -3.641 | nHRing | 2 |
Solubility: LogP | 4.306 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 37 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 23 | No. of Aromatic Carbocycles | 2 |
nHetero | 5 | 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 | 18 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 14 |
No. of Oxygen atom | 5 | No. of Arom Bond | 16 |
nHA | 5 | APOL | 43.4051 |
nHD | 2 | BPOL | 18.3849 |
QED | 0.621 |
Synth | 2.875 |
Natural Product Likeliness | 2.392 |
NR-PPAR-gamma | 0.979 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.06 |
Pgp-sub | 0.002 |
HIA | 0.02 |
CACO-2 | -4.753 |
MDCK | 0.0000177 |
BBB | 0.018 |
PPB | 0.978212 |
VDSS | 0.526 |
FU | 0.0522635 |
CYP1A2-inh | 0.946 |
CYP1A2-sub | 0.599 |
CYP2c19-inh | 0.606 |
CYP2c19-sub | 0.084 |
CYP2c9-inh | 0.82 |
CYP2c9-sub | 0.934 |
CYP2d6-inh | 0.865 |
CYP2d6-sub | 0.566 |
CYP3a4-inh | 0.616 |
CYP3a4-sub | 0.146 |
CL | 1.901 |
T12 | 0.436 |
hERG | 0.018 |
Ames | 0.428 |
ROA | 0.375 |
SkinSen | 0.886 |
Carcinogencity | 0.812 |
EI | 0.802 |
Respiratory | 0.615 |
NR-Aromatase | 0.844 |
Antiviral | Yes |
Prediction | 0.688733 |