Chemoinformaics analysis of 1,3-Dihydroxy-5,7,8-trimethoxy-2-methylanthraquinone
Molecular Weight | 344.319 | nRot | 3 |
Heavy Atom Molecular Weight | 328.191 | nRig | 18 |
Exact Molecular Weight | 344.09 | nRing | 3 |
Solubility: LogS | -4.592 | nHRing | 0 |
Solubility: LogP | 3.149 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 41 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 25 | No. of Aromatic Carbocycles | 2 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 16 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 18 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 7 | No. of Arom Bond | 12 |
nHA | 7 | APOL | 46.3427 |
nHD | 2 | BPOL | 22.9953 |
QED | 0.751 |
Synth | 2.528 |
Natural Product Likeliness | 1.581 |
NR-PPAR-gamma | 0.272 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.381 |
Pgp-sub | 0.007 |
HIA | 0.23 |
CACO-2 | -5.171 |
MDCK | 0.0000147 |
BBB | 0.016 |
PPB | 0.94558 |
VDSS | 0.461 |
FU | 0.0503774 |
CYP1A2-inh | 0.518 |
CYP1A2-sub | 0.969 |
CYP2c19-inh | 0.047 |
CYP2c19-sub | 0.33 |
CYP2c9-inh | 0.494 |
CYP2c9-sub | 0.613 |
CYP2d6-inh | 0.013 |
CYP2d6-sub | 0.305 |
CYP3a4-inh | 0.41 |
CYP3a4-sub | 0.4 |
CL | 12.58 |
T12 | 0.221 |
hERG | 0.011 |
Ames | 0.714 |
ROA | 0.263 |
SkinSen | 0.15 |
Carcinogencity | 0.1 |
EI | 0.924 |
Respiratory | 0.121 |
NR-Aromatase | 0.614 |
Antiviral | Yes |
Prediction | 0.828473 |