Chemoinformaics analysis of 1,3,5,8-Tetrahydroxy-2-methyl anthraquinone
Molecular Weight | 316.265 | nRot | 1 |
Heavy Atom Molecular Weight | 304.169 | nRig | 18 |
Exact Molecular Weight | 316.058 | nRing | 3 |
Solubility: LogS | -3.736 | nHRing | 0 |
Solubility: LogP | 3.106 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 35 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 23 | No. of Aromatic Carbocycles | 2 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 12 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 16 | 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 | 40.3355 |
nHD | 4 | BPOL | 15.5105 |
QED | 0.592 |
Synth | 2.929 |
Natural Product Likeliness | 2.143 |
NR-PPAR-gamma | 0.75 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.053 |
Pgp-sub | 0.001 |
HIA | 0.256 |
CACO-2 | -5.248 |
MDCK | 0.0000123 |
BBB | 0.003 |
PPB | 0.979143 |
VDSS | 0.383 |
FU | 0.0465192 |
CYP1A2-inh | 0.917 |
CYP1A2-sub | 0.811 |
CYP2c19-inh | 0.077 |
CYP2c19-sub | 0.062 |
CYP2c9-inh | 0.673 |
CYP2c9-sub | 0.354 |
CYP2d6-inh | 0.338 |
CYP2d6-sub | 0.177 |
CYP3a4-inh | 0.246 |
CYP3a4-sub | 0.093 |
CL | 8.044 |
T12 | 0.726 |
hERG | 0.007 |
Ames | 0.798 |
ROA | 0.075 |
SkinSen | 0.915 |
Carcinogencity | 0.588 |
EI | 0.882 |
Respiratory | 0.159 |
NR-Aromatase | 0.581 |
Antiviral | Yes |
Prediction | 0.845168 |