Chemoinformaics analysis of 1,3,8-Trihydroxy-2-methylanthracene-9,10-dione
Molecular Weight | 270.24 | nRot | 0 |
Heavy Atom Molecular Weight | 260.16 | nRig | 18 |
Exact Molecular Weight | 270.053 | nRing | 3 |
Solubility: LogS | -4.396 | nHRing | 0 |
Solubility: LogP | 3.7 | 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 | 3 | BPOL | 11.7681 |
QED | 0.579 |
Synth | 2.395 |
Natural Product Likeliness | 1.624 |
NR-PPAR-gamma | 0.959 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.067 |
Pgp-sub | 0.001 |
HIA | 0.027 |
CACO-2 | -5.13 |
MDCK | 0.0000123 |
BBB | 0.05 |
PPB | 1.0017 |
VDSS | 0.404 |
FU | 0.0103382 |
CYP1A2-inh | 0.911 |
CYP1A2-sub | 0.208 |
CYP2c19-inh | 0.096 |
CYP2c19-sub | 0.056 |
CYP2c9-inh | 0.62 |
CYP2c9-sub | 0.279 |
CYP2d6-inh | 0.264 |
CYP2d6-sub | 0.165 |
CYP3a4-inh | 0.459 |
CYP3a4-sub | 0.14 |
CL | 8.545 |
T12 | 0.222 |
hERG | 0.013 |
Ames | 0.877 |
ROA | 0.12 |
SkinSen | 0.782 |
Carcinogencity | 0.82 |
EI | 0.964 |
Respiratory | 0.052 |
NR-Aromatase | 0.632 |
Antiviral | Yes |
Prediction | 0.699792 |