Chemoinformaics analysis of 1,4-Dihydroxy-2-ethoxymethylanthraquinone
Molecular Weight | 298.294 | nRot | 3 |
Heavy Atom Molecular Weight | 284.182 | nRig | 19 |
Exact Molecular Weight | 298.084 | nRing | 3 |
Solubility: LogS | -3.715 | nHRing | 0 |
Solubility: LogP | 3.589 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 36 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 22 | No. of Aromatic Carbocycles | 2 |
nHetero | 5 | 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 | 5 | No. of Arom Bond | 12 |
nHA | 5 | APOL | 41.7351 |
nHD | 2 | BPOL | 17.5169 |
QED | 0.506 |
Synth | 2.88 |
Natural Product Likeliness | 0.833 |
NR-PPAR-gamma | 0.824 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.027 |
Pgp-sub | 0 |
HIA | 0.009 |
CACO-2 | -4.704 |
MDCK | 0.0000195 |
BBB | 0.035 |
PPB | 0.964296 |
VDSS | 1.213 |
FU | 0.035961 |
CYP1A2-inh | 0.971 |
CYP1A2-sub | 0.143 |
CYP2c19-inh | 0.459 |
CYP2c19-sub | 0.088 |
CYP2c9-inh | 0.826 |
CYP2c9-sub | 0.501 |
CYP2d6-inh | 0.632 |
CYP2d6-sub | 0.232 |
CYP3a4-inh | 0.544 |
CYP3a4-sub | 0.161 |
CL | 5.075 |
T12 | 0.301 |
hERG | 0.017 |
Ames | 0.959 |
ROA | 0.145 |
SkinSen | 0.622 |
Carcinogencity | 0.911 |
EI | 0.788 |
Respiratory | 0.812 |
NR-Aromatase | 0.027 |
Antiviral | Yes |
Prediction | 0.814076 |