Chemoinformaics analysis of 1,3,6-TRIHYDROXY-8-METHYLANTHRACENE-9,10-DIONE
Molecular Weight | 270.24 | nRot | 0 |
Heavy Atom Molecular Weight | 260.16 | nRig | 7 |
Exact Molecular Weight | 270.053 | nRing | 3 |
Solubility: LogS | -0.413 | nHRing | 0 |
Solubility: LogP | 0.069 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 30 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 20 | No. of Aromatic Carbocycles | 2 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 10 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 15 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 5 | No. of Arom Bond | 12 |
nHA | 5 | APOL | 35.7279 |
nHD | 3 | BPOL | 11.7681 |
QED | 0.566 |
Synth | 2.253 |
Natural Product Likeliness | 0.333 |
NR-PPAR-gamma | 0.009 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.936 |
HIA | 0.018 |
CACO-2 | -4.861 |
MDCK | 0.000421319 |
BBB | 0.183 |
PPB | 0.450187 |
VDSS | 2.61 |
FU | 0.662281 |
CYP1A2-inh | 0.023 |
CYP1A2-sub | 0.084 |
CYP2c19-inh | 0.039 |
CYP2c19-sub | 0.181 |
CYP2c9-inh | 0.023 |
CYP2c9-sub | 0.654 |
CYP2d6-inh | 0.01 |
CYP2d6-sub | 0.332 |
CYP3a4-inh | 0.01 |
CYP3a4-sub | 0.173 |
CL | 3.876 |
T12 | 0.939 |
hERG | 0.016 |
Ames | 0.375 |
ROA | 0.654 |
SkinSen | 0.859 |
Carcinogencity | 0.248 |
EI | 0.909 |
Respiratory | 0.158 |
NR-Aromatase | 0.007 |
Antiviral | Yes |
Prediction | 0.698331 |