Chemoinformaics analysis of 1,3-DIHYDROXY-6-METHYL-8-[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXYANTHRACENE-9,10-DIONE
Molecular Weight | 432.381 | nRot | 3 |
Heavy Atom Molecular Weight | 412.221 | nRig | 17 |
Exact Molecular Weight | 432.106 | nRing | 4 |
Solubility: LogS | -5.89 | nHRing | 1 |
Solubility: LogP | 3.698 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 51 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 31 | No. of Aromatic Carbocycles | 2 |
nHetero | 10 | 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 | 10 | No. of Arom Bond | 12 |
nHA | 10 | APOL | 56.4259 |
nHD | 6 | BPOL | 25.2721 |
QED | 0.664 |
Synth | 3.047 |
Natural Product Likeliness | 1.737 |
NR-PPAR-gamma | 0.726 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.014 |
Pgp-sub | 0.005 |
HIA | 0.005 |
CACO-2 | -4.944 |
MDCK | 0.0000194 |
BBB | 0.026 |
PPB | 0.978214 |
VDSS | 1.002 |
FU | 0.0189178 |
CYP1A2-inh | 0.975 |
CYP1A2-sub | 0.891 |
CYP2c19-inh | 0.812 |
CYP2c19-sub | 0.128 |
CYP2c9-inh | 0.796 |
CYP2c9-sub | 0.483 |
CYP2d6-inh | 0.828 |
CYP2d6-sub | 0.538 |
CYP3a4-inh | 0.693 |
CYP3a4-sub | 0.151 |
CL | 7.243 |
T12 | 0.166 |
hERG | 0.028 |
Ames | 0.898 |
ROA | 0.894 |
SkinSen | 0.799 |
Carcinogencity | 0.926 |
EI | 0.983 |
Respiratory | 0.845 |
NR-Aromatase | 0.78 |
Antiviral | Yes |
Prediction | 0.915089 |