Chemoinformaics analysis of emodin
Molecular Weight | 160.22 | nRot | 2 |
Heavy Atom Molecular Weight | 148.124 | nRig | 22 |
Exact Molecular Weight | 160.1 | nRing | 2 |
Solubility: LogS | -3.994 | nHRing | 1 |
Solubility: LogP | 3.51 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 24 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 12 | No. of Aromatic Carbocycles | 1 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 12 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 10 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 9 |
No. of Oxygen atom | 0 | No. of Arom Bond | 10 |
nHA | 1 | APOL | 26.9015 |
nHD | 2 | BPOL | 12.0385 |
QED | 0.45 |
Synth | 5.04 |
Natural Product Likeliness | 2.835 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.1 |
Pgp-sub | 0.061 |
HIA | 0.127 |
CACO-2 | -4.85 |
MDCK | 0.0000759 |
BBB | 0.227 |
PPB | 0.926871 |
VDSS | 1.004 |
FU | 0.0472572 |
CYP1A2-inh | 0.01 |
CYP1A2-sub | 0.246 |
CYP2c19-inh | 0.006 |
CYP2c19-sub | 0.852 |
CYP2c9-inh | 0.033 |
CYP2c9-sub | 0.213 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.279 |
CYP3a4-inh | 0.036 |
CYP3a4-sub | 0.323 |
CL | 19.347 |
T12 | 0.071 |
hERG | 0.03 |
Ames | 0.042 |
ROA | 0.193 |
SkinSen | 0.046 |
Carcinogencity | 0.016 |
EI | 0.007 |
Respiratory | 0.579 |
NR-Aromatase | 0.003 |
Antiviral | No |
Prediction | 0.785817 |