Chemoinformaics analysis of 5-Hydroxy-3-methoxyphenanthrene-1,4-dione
Molecular Weight | 254.241 | nRot | 1 |
Heavy Atom Molecular Weight | 244.161 | nRig | 18 |
Exact Molecular Weight | 254.058 | nRing | 3 |
Solubility: LogS | -4.37 | nHRing | 0 |
Solubility: LogP | 2.743 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 29 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 19 | No. of Aromatic Carbocycles | 2 |
nHetero | 4 | 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 | 10 |
No. of Oxygen atom | 4 | No. of Arom Bond | 11 |
nHA | 4 | APOL | 34.9259 |
nHD | 1 | BPOL | 13.5041 |
QED | 0.849 |
Synth | 2.463 |
Natural Product Likeliness | 1.752 |
NR-PPAR-gamma | 0.893 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.013 |
Pgp-sub | 0 |
HIA | 0.005 |
CACO-2 | -4.89 |
MDCK | 0.0000197 |
BBB | 0.214 |
PPB | 0.989796 |
VDSS | 0.417 |
FU | 0.0143166 |
CYP1A2-inh | 0.988 |
CYP1A2-sub | 0.776 |
CYP2c19-inh | 0.883 |
CYP2c19-sub | 0.071 |
CYP2c9-inh | 0.842 |
CYP2c9-sub | 0.845 |
CYP2d6-inh | 0.857 |
CYP2d6-sub | 0.383 |
CYP3a4-inh | 0.784 |
CYP3a4-sub | 0.15 |
CL | 5.682 |
T12 | 0.381 |
hERG | 0.02 |
Ames | 0.891 |
ROA | 0.922 |
SkinSen | 0.925 |
Carcinogencity | 0.929 |
EI | 0.976 |
Respiratory | 0.391 |
NR-Aromatase | 0.391 |
Antiviral | Yes |
Prediction | 0.701477 |