Chemoinformaics analysis of 9,10-Anthracenedione, 1,5-dihydroxy-2-methoxy-
Molecular Weight | 270.24 | nRot | 1 |
Heavy Atom Molecular Weight | 260.16 | nRig | 18 |
Exact Molecular Weight | 270.053 | nRing | 3 |
Solubility: LogS | -4.7 | nHRing | 0 |
Solubility: LogP | 3.476 | 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 | 2 | BPOL | 13.5041 |
QED | 0.705 |
Synth | 2.135 |
Natural Product Likeliness | 1.067 |
NR-PPAR-gamma | 0.962 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.394 |
Pgp-sub | 0.001 |
HIA | 0.03 |
CACO-2 | -4.94 |
MDCK | 0.0000168 |
BBB | 0.12 |
PPB | 0.997491 |
VDSS | 0.41 |
FU | 0.0115867 |
CYP1A2-inh | 0.935 |
CYP1A2-sub | 0.728 |
CYP2c19-inh | 0.207 |
CYP2c19-sub | 0.062 |
CYP2c9-inh | 0.675 |
CYP2c9-sub | 0.534 |
CYP2d6-inh | 0.323 |
CYP2d6-sub | 0.272 |
CYP3a4-inh | 0.6 |
CYP3a4-sub | 0.171 |
CL | 8.844 |
T12 | 0.203 |
hERG | 0.018 |
Ames | 0.892 |
ROA | 0.302 |
SkinSen | 0.211 |
Carcinogencity | 0.949 |
EI | 0.969 |
Respiratory | 0.071 |
NR-Aromatase | 0.691 |
Antiviral | Yes |
Prediction | 0.764848 |