Chemoinformaics analysis of 1-HYDROXY-2-[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-[[(2S,3R,4S,5R)-3,4,5-TRIHYDROXYOXAN-2-YL]OXYMETHYL]OXAN-2-YL]OXYANTHRACENE-9,10-DIONE
Molecular Weight | 534.47 | nRot | 5 |
Heavy Atom Molecular Weight | 508.262 | nRig | 1 |
Exact Molecular Weight | 534.137 | nRing | 5 |
Solubility: LogS | -0.686 | nHRing | 2 |
Solubility: LogP | 0.447 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 64 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 38 | No. of Aromatic Carbocycles | 2 |
nHetero | 13 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 26 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 25 | 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 | 69.5126 |
nHD | 7 | BPOL | 34.7634 |
QED | 0.391 |
Synth | 3.005 |
Natural Product Likeliness | 0.612 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.008 |
HIA | 0.006 |
CACO-2 | -4.499 |
MDCK | 0.0000242 |
BBB | 0.958 |
PPB | 0.342354 |
VDSS | 1.115 |
FU | 0.769732 |
CYP1A2-inh | 0.104 |
CYP1A2-sub | 0.717 |
CYP2c19-inh | 0.029 |
CYP2c19-sub | 0.792 |
CYP2c9-inh | 0.005 |
CYP2c9-sub | 0.151 |
CYP2d6-inh | 0.006 |
CYP2d6-sub | 0.343 |
CYP3a4-inh | 0.007 |
CYP3a4-sub | 0.269 |
CL | 8.933 |
T12 | 0.865 |
hERG | 0.037 |
Ames | 0.547 |
ROA | 0.029 |
SkinSen | 0.948 |
Carcinogencity | 0.207 |
EI | 0.995 |
Respiratory | 0.653 |
NR-Aromatase | 0.013 |
Antiviral | Yes |
Prediction | 0.9074 |