Chemoinformaics analysis of 1-HYDROXY-2,3,5-TRIMETHOXYXANTHEN-9-ONE
Molecular Weight | 302.282 | nRot | 3 |
Heavy Atom Molecular Weight | 288.17 | nRig | 17 |
Exact Molecular Weight | 302.079 | nRing | 3 |
Solubility: LogS | -3.733 | nHRing | 1 |
Solubility: LogP | 2.608 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 36 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 22 | No. of Aromatic Carbocycles | 2 |
nHetero | 6 | 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 | 16 | 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 | 40.8671 |
nHD | 1 | BPOL | 21.8569 |
QED | 0.749 |
Synth | 2.26 |
Natural Product Likeliness | 1.039 |
NR-PPAR-gamma | 0.919 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.91 |
Pgp-sub | 0.002 |
HIA | 0.01 |
CACO-2 | -4.785 |
MDCK | 0.0000417 |
BBB | 0.1 |
PPB | 0.780141 |
VDSS | 0.952 |
FU | 0.209208 |
CYP1A2-inh | 0.819 |
CYP1A2-sub | 0.98 |
CYP2c19-inh | 0.472 |
CYP2c19-sub | 0.826 |
CYP2c9-inh | 0.682 |
CYP2c9-sub | 0.875 |
CYP2d6-inh | 0.185 |
CYP2d6-sub | 0.856 |
CYP3a4-inh | 0.497 |
CYP3a4-sub | 0.388 |
CL | 4.344 |
T12 | 0.7 |
hERG | 0.007 |
Ames | 0.671 |
ROA | 0.541 |
SkinSen | 0.527 |
Carcinogencity | 0.25 |
EI | 0.286 |
Respiratory | 0.584 |
NR-Aromatase | 0.856 |
Antiviral | Yes |
Prediction | 0.727471 |