Chemoinformaics analysis of 1,3,5,6-TETRAHYDROXY-2-(3-HYDROXY-3-METHYLBUTYL)XANTHEN-9-ONE
Molecular Weight | 346.335 | nRot | 3 |
Heavy Atom Molecular Weight | 328.191 | nRig | 17 |
Exact Molecular Weight | 346.105 | nRing | 3 |
Solubility: LogS | -4.139 | nHRing | 1 |
Solubility: LogP | 1.237 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 43 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 25 | No. of Aromatic Carbocycles | 2 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 18 | 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 | 7 | No. of Arom Bond | 16 |
nHA | 7 | APOL | 47.6763 |
nHD | 5 | BPOL | 20.6617 |
QED | 0.538 |
Synth | 3.716 |
Natural Product Likeliness | 1.693 |
NR-PPAR-gamma | 0.903 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.003 |
Pgp-sub | 0.033 |
HIA | 0.049 |
CACO-2 | -5.039 |
MDCK | 0.00000837 |
BBB | 0.018 |
PPB | 0.932678 |
VDSS | 0.491 |
FU | 0.101113 |
CYP1A2-inh | 0.024 |
CYP1A2-sub | 0.944 |
CYP2c19-inh | 0.014 |
CYP2c19-sub | 0.92 |
CYP2c9-inh | 0.026 |
CYP2c9-sub | 0.666 |
CYP2d6-inh | 0.011 |
CYP2d6-sub | 0.741 |
CYP3a4-inh | 0.348 |
CYP3a4-sub | 0.912 |
CL | 10.432 |
T12 | 0.754 |
hERG | 0.077 |
Ames | 0.032 |
ROA | 0.106 |
SkinSen | 0.424 |
Carcinogencity | 0.016 |
EI | 0.028 |
Respiratory | 0.153 |
NR-Aromatase | 0.818 |
Antiviral | Yes |
Prediction | 0.831209 |