Chemoinformaics analysis of (3,4,8,10-tetrahydroxy-9-methoxy-6-oxo-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-2-yl)methyl 3,4,5-trihydroxybenzoate
Molecular Weight | 480.378 | nRot | 4 |
Heavy Atom Molecular Weight | 460.218 | nRig | 24 |
Exact Molecular Weight | 480.09 | nRing | 4 |
Solubility: LogS | -2.864 | nHRing | 2 |
Solubility: LogP | 0.515 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 54 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 34 | No. of Aromatic Carbocycles | 2 |
nHetero | 13 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 20 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 21 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 13 | No. of Arom Bond | 12 |
nHA | 13 | APOL | 58.8319 |
nHD | 7 | BPOL | 28.7441 |
QED | 0.223 |
Synth | 4.258 |
Natural Product Likeliness | 1.903 |
NR-PPAR-gamma | 0.943 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.016 |
Pgp-sub | 0.051 |
HIA | 0.911 |
CACO-2 | -6.558 |
MDCK | 0.0000132 |
BBB | 0.071 |
PPB | 0.895057 |
VDSS | 0.489 |
FU | 0.164324 |
CYP1A2-inh | 0.038 |
CYP1A2-sub | 0.062 |
CYP2c19-inh | 0.015 |
CYP2c19-sub | 0.051 |
CYP2c9-inh | 0.041 |
CYP2c9-sub | 0.131 |
CYP2d6-inh | 0.028 |
CYP2d6-sub | 0.138 |
CYP3a4-inh | 0.046 |
CYP3a4-sub | 0.026 |
CL | 8.759 |
T12 | 0.944 |
hERG | 0.107 |
Ames | 0.189 |
ROA | 0.016 |
SkinSen | 0.777 |
Carcinogencity | 0.026 |
EI | 0.398 |
Respiratory | 0.016 |
NR-Aromatase | 0.706 |
Antiviral | Yes |
Prediction | 0.926917 |