Chemoinformaics analysis of 3,6-diacetoxy-1-hydroxy-7-methoxy-xanthen-9-one
Molecular Weight | 358.302 | nRot | 3 |
Heavy Atom Molecular Weight | 344.19 | nRig | 19 |
Exact Molecular Weight | 358.069 | nRing | 3 |
Solubility: LogS | -4.478 | nHRing | 1 |
Solubility: LogP | 2.597 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 40 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 26 | No. of Aromatic Carbocycles | 2 |
nHetero | 8 | 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 | 8 | No. of Arom Bond | 16 |
nHA | 8 | APOL | 45.8111 |
nHD | 1 | BPOL | 23.5929 |
QED | 0.432 |
Synth | 2.451 |
Natural Product Likeliness | 1.021 |
NR-PPAR-gamma | 0.794 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.485 |
Pgp-sub | 0.005 |
HIA | 0.321 |
CACO-2 | -4.892 |
MDCK | 0.0000667 |
BBB | 0.065 |
PPB | 0.802981 |
VDSS | 0.827 |
FU | 0.290933 |
CYP1A2-inh | 0.855 |
CYP1A2-sub | 0.7 |
CYP2c19-inh | 0.259 |
CYP2c19-sub | 0.073 |
CYP2c9-inh | 0.699 |
CYP2c9-sub | 0.818 |
CYP2d6-inh | 0.272 |
CYP2d6-sub | 0.295 |
CYP3a4-inh | 0.475 |
CYP3a4-sub | 0.182 |
CL | 1.659 |
T12 | 0.686 |
hERG | 0.002 |
Ames | 0.354 |
ROA | 0.632 |
SkinSen | 0.932 |
Carcinogencity | 0.05 |
EI | 0.864 |
Respiratory | 0.301 |
NR-Aromatase | 0.295 |
Antiviral | Yes |
Prediction | 0.839175 |