Chemoinformaics analysis of 4,5-dihydroxy-1,2-dimethoxy-7-methylanthracene-9,10-dione
Molecular Weight | 314.293 | nRot | 2 |
Heavy Atom Molecular Weight | 300.181 | nRig | 18 |
Exact Molecular Weight | 314.079 | nRing | 3 |
Solubility: LogS | -6.072 | nHRing | 0 |
Solubility: LogP | 3.908 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 37 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 23 | No. of Aromatic Carbocycles | 2 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 14 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 17 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 6 | No. of Arom Bond | 12 |
nHA | 6 | APOL | 42.5371 |
nHD | 2 | BPOL | 19.2529 |
QED | 0.753 |
Synth | 2.403 |
Natural Product Likeliness | 1.245 |
NR-PPAR-gamma | 0.718 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.093 |
Pgp-sub | 0.003 |
HIA | 0.113 |
CACO-2 | -5.088 |
MDCK | 0.0000138 |
BBB | 0.023 |
PPB | 0.973907 |
VDSS | 0.375 |
FU | 0.0216617 |
CYP1A2-inh | 0.899 |
CYP1A2-sub | 0.934 |
CYP2c19-inh | 0.105 |
CYP2c19-sub | 0.117 |
CYP2c9-inh | 0.581 |
CYP2c9-sub | 0.6 |
CYP2d6-inh | 0.106 |
CYP2d6-sub | 0.285 |
CYP3a4-inh | 0.501 |
CYP3a4-sub | 0.216 |
CL | 10.32 |
T12 | 0.155 |
hERG | 0.024 |
Ames | 0.826 |
ROA | 0.329 |
SkinSen | 0.158 |
Carcinogencity | 0.242 |
EI | 0.942 |
Respiratory | 0.132 |
NR-Aromatase | 0.28 |
Antiviral | Yes |
Prediction | 0.81426 |