Chemoinformaics analysis of Tovoxanthone
Molecular Weight | 310.305 | nRot | 0 |
Heavy Atom Molecular Weight | 296.193 | nRig | 22 |
Exact Molecular Weight | 310.084 | nRing | 4 |
Solubility: LogS | -3.81 | nHRing | 2 |
Solubility: LogP | 4.332 | 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 | 3.001 |
Natural Product Likeliness | 2.367 |
NR-PPAR-gamma | 0.982 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.732 |
Pgp-sub | 0.001 |
HIA | 0.04 |
CACO-2 | -4.828 |
MDCK | 0.0000165 |
BBB | 0.014 |
PPB | 0.981262 |
VDSS | 0.479 |
FU | 0.0548583 |
CYP1A2-inh | 0.96 |
CYP1A2-sub | 0.548 |
CYP2c19-inh | 0.609 |
CYP2c19-sub | 0.07 |
CYP2c9-inh | 0.852 |
CYP2c9-sub | 0.929 |
CYP2d6-inh | 0.858 |
CYP2d6-sub | 0.366 |
CYP3a4-inh | 0.484 |
CYP3a4-sub | 0.135 |
CL | 1.634 |
T12 | 0.389 |
hERG | 0.02 |
Ames | 0.637 |
ROA | 0.724 |
SkinSen | 0.674 |
Carcinogencity | 0.806 |
EI | 0.915 |
Respiratory | 0.469 |
NR-Aromatase | 0.834 |
Antiviral | Yes |
Prediction | 0.688733 |