Chemoinformaics analysis of emodin-dianthrone
Molecular Weight | 508.482 | nRot | 0 |
Heavy Atom Molecular Weight | 488.322 | nRig | 35 |
Exact Molecular Weight | 508.116 | nRing | 6 |
Solubility: LogS | -3.825 | nHRing | 0 |
Solubility: LogP | 6.598 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 4 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 58 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 38 | No. of Aromatic Carbocycles | 4 |
nHetero | 8 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 20 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 30 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 24 |
No. of Oxygen atom | 8 | No. of Arom Bond | 24 |
nHA | 8 | APOL | 69.8519 |
nHD | 6 | BPOL | 21.8001 |
QED | 0.143 |
Synth | 3.671 |
Natural Product Likeliness | 0.635 |
NR-PPAR-gamma | 0.853 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.004 |
Pgp-sub | 0 |
HIA | 0.955 |
CACO-2 | -6.284 |
MDCK | 0.00000376 |
BBB | 0 |
PPB | 0.864038 |
VDSS | 0.623 |
FU | 0.206326 |
CYP1A2-inh | 0.974 |
CYP1A2-sub | 0.08 |
CYP2c19-inh | 0.04 |
CYP2c19-sub | 0.035 |
CYP2c9-inh | 0.587 |
CYP2c9-sub | 0.691 |
CYP2d6-inh | 0.009 |
CYP2d6-sub | 0.182 |
CYP3a4-inh | 0.035 |
CYP3a4-sub | 0.005 |
CL | 7.081 |
T12 | 0.672 |
hERG | 0.005 |
Ames | 0.15 |
ROA | 0.028 |
SkinSen | 0.976 |
Carcinogencity | 0.045 |
EI | 0.944 |
Respiratory | 0.065 |
NR-Aromatase | 0.95 |
Antiviral | Yes |
Prediction | 0.732783 |