Chemoinformaics analysis of 7-Hydroxy-2,3,4,8-tetramethoxyphenanthrene
Molecular Weight | 314.337 | nRot | 4 |
Heavy Atom Molecular Weight | 296.193 | nRig | 16 |
Exact Molecular Weight | 314.115 | nRing | 3 |
Solubility: LogS | -4.611 | nHRing | 0 |
Solubility: LogP | 3.391 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 41 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 23 | No. of Aromatic Carbocycles | 3 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 18 | 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 | 14 |
No. of Oxygen atom | 5 | No. of Arom Bond | 16 |
nHA | 5 | APOL | 46.0723 |
nHD | 1 | BPOL | 25.0017 |
QED | 0.744 |
Synth | 2.274 |
Natural Product Likeliness | 1.081 |
NR-PPAR-gamma | 0.805 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.064 |
Pgp-sub | 0.018 |
HIA | 0.006 |
CACO-2 | -4.819 |
MDCK | 0.0000438 |
BBB | 0.055 |
PPB | 0.849527 |
VDSS | 0.477 |
FU | 0.152215 |
CYP1A2-inh | 0.937 |
CYP1A2-sub | 0.979 |
CYP2c19-inh | 0.699 |
CYP2c19-sub | 0.862 |
CYP2c9-inh | 0.413 |
CYP2c9-sub | 0.909 |
CYP2d6-inh | 0.307 |
CYP2d6-sub | 0.916 |
CYP3a4-inh | 0.525 |
CYP3a4-sub | 0.553 |
CL | 8.931 |
T12 | 0.526 |
hERG | 0.159 |
Ames | 0.585 |
ROA | 0.441 |
SkinSen | 0.935 |
Carcinogencity | 0.318 |
EI | 0.918 |
Respiratory | 0.709 |
NR-Aromatase | 0.788 |
Antiviral | Yes |
Prediction | 0.816377 |