Chemoinformaics analysis of 10-(4,5-dihydroxy-2-methyl-10-oxo-9H-anthracen-9-yl)-1,8-dihydroxy-3-methyl-10H-anthracen-9-one
Molecular Weight | 478.5 | nRot | 1 |
Heavy Atom Molecular Weight | 456.324 | nRig | 32 |
Exact Molecular Weight | 478.142 | nRing | 6 |
Solubility: LogS | -4.616 | nHRing | 0 |
Solubility: LogP | 7.444 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 4 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 58 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 36 | No. of Aromatic Carbocycles | 4 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 30 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 24 |
No. of Oxygen atom | 6 | No. of Arom Bond | 24 |
nHA | 6 | APOL | 69.5814 |
nHD | 4 | BPOL | 23.8066 |
QED | 0.144 |
Synth | 2.787 |
Natural Product Likeliness | 0.626 |
NR-PPAR-gamma | 0.842 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.224 |
Pgp-sub | 0.001 |
HIA | 0.997 |
CACO-2 | -5.791 |
MDCK | 0.00000836 |
BBB | 0.001 |
PPB | 0.952079 |
VDSS | 0.276 |
FU | 0.0692646 |
CYP1A2-inh | 0.92 |
CYP1A2-sub | 0.201 |
CYP2c19-inh | 0.517 |
CYP2c19-sub | 0.05 |
CYP2c9-inh | 0.671 |
CYP2c9-sub | 0.835 |
CYP2d6-inh | 0.096 |
CYP2d6-sub | 0.464 |
CYP3a4-inh | 0.035 |
CYP3a4-sub | 0.044 |
CL | 4.198 |
T12 | 0.144 |
hERG | 0.008 |
Ames | 0.608 |
ROA | 0.084 |
SkinSen | 0.962 |
Carcinogencity | 0.348 |
EI | 0.955 |
Respiratory | 0.209 |
NR-Aromatase | 0.598 |
Antiviral | Yes |
Prediction | 0.702221 |