Chemoinformaics analysis of 1,8-dihydroxy-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]-10H-anthracen-9-one
Molecular Weight | 564.54 | nRot | 5 |
Heavy Atom Molecular Weight | 532.284 | nRig | 28 |
Exact Molecular Weight | 564.184 | nRing | 5 |
Solubility: LogS | -3.689 | nHRing | 2 |
Solubility: LogP | -0.284 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 72 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 40 | No. of Aromatic Carbocycles | 2 |
nHetero | 13 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 32 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 27 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 13 | No. of Arom Bond | 12 |
nHA | 13 | APOL | 76.8534 |
nHD | 9 | BPOL | 38.1786 |
QED | 0.167 |
Synth | 4.805 |
Natural Product Likeliness | 1.828 |
NR-PPAR-gamma | 0.958 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.004 |
Pgp-sub | 0.644 |
HIA | 0.998 |
CACO-2 | -6.28 |
MDCK | 0.0000156 |
BBB | 0.258 |
PPB | 0.871343 |
VDSS | 0.719 |
FU | 0.134064 |
CYP1A2-inh | 0.009 |
CYP1A2-sub | 0.025 |
CYP2c19-inh | 0.006 |
CYP2c19-sub | 0.081 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.192 |
CYP2d6-inh | 0.002 |
CYP2d6-sub | 0.147 |
CYP3a4-inh | 0.003 |
CYP3a4-sub | 0.004 |
CL | 1.126 |
T12 | 0.187 |
hERG | 0.017 |
Ames | 0.614 |
ROA | 0.047 |
SkinSen | 0.109 |
Carcinogencity | 0.044 |
EI | 0.007 |
Respiratory | 0.021 |
NR-Aromatase | 0.148 |
Antiviral | Yes |
Prediction | 0.956579 |