Chemoinformaics analysis of 1,3,5,6-TETRAHYDROXYXANTHEN-9-ONE
Molecular Weight | 260.201 | nRot | 0 |
Heavy Atom Molecular Weight | 252.137 | nRig | 1 |
Exact Molecular Weight | 260.032 | nRing | 3 |
Solubility: LogS | 0.527 | nHRing | 1 |
Solubility: LogP | 0.726 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 27 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 19 | No. of Aromatic Carbocycles | 2 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 8 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 13 | 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 | 31.8563 |
nHD | 4 | BPOL | 10.6297 |
QED | 0.513 |
Synth | 1.719 |
Natural Product Likeliness | 0.438 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.005 |
HIA | 0.005 |
CACO-2 | -4.894 |
MDCK | 0.000292569 |
BBB | 0.961 |
PPB | 0.407545 |
VDSS | 0.394 |
FU | 0.651115 |
CYP1A2-inh | 0.025 |
CYP1A2-sub | 0.239 |
CYP2c19-inh | 0.025 |
CYP2c19-sub | 0.219 |
CYP2c9-inh | 0.006 |
CYP2c9-sub | 0.721 |
CYP2d6-inh | 0.025 |
CYP2d6-sub | 0.145 |
CYP3a4-inh | 0.012 |
CYP3a4-sub | 0.092 |
CL | 3.703 |
T12 | 0.797 |
hERG | 0.009 |
Ames | 0.011 |
ROA | 0.462 |
SkinSen | 0.239 |
Carcinogencity | 0.038 |
EI | 0.994 |
Respiratory | 0.054 |
NR-Aromatase | 0.003 |
Antiviral | Yes |
Prediction | 0.693464 |