Chemoinformaics analysis of Danshenxinkun A
Molecular Weight | 296.322 | nRot | 2 |
Heavy Atom Molecular Weight | 280.194 | nRig | 17 |
Exact Molecular Weight | 296.105 | nRing | 3 |
Solubility: LogS | -3.492 | nHRing | 0 |
Solubility: LogP | 3.708 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 38 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 22 | No. of Aromatic Carbocycles | 2 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 16 | 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 | 10 |
No. of Oxygen atom | 4 | No. of Arom Bond | 11 |
nHA | 4 | APOL | 43.9367 |
nHD | 2 | BPOL | 17.7873 |
QED | 0.291 |
Synth | 3.282 |
Natural Product Likeliness | 0.894 |
NR-PPAR-gamma | 0.982 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.007 |
Pgp-sub | 0.002 |
HIA | 0.08 |
CACO-2 | -4.999 |
MDCK | 0.0000173 |
BBB | 0.008 |
PPB | 0.969891 |
VDSS | 0.508 |
FU | 0.021852 |
CYP1A2-inh | 0.919 |
CYP1A2-sub | 0.901 |
CYP2c19-inh | 0.059 |
CYP2c19-sub | 0.174 |
CYP2c9-inh | 0.481 |
CYP2c9-sub | 0.651 |
CYP2d6-inh | 0.57 |
CYP2d6-sub | 0.264 |
CYP3a4-inh | 0.141 |
CYP3a4-sub | 0.139 |
CL | 5.77 |
T12 | 0.608 |
hERG | 0.006 |
Ames | 0.772 |
ROA | 0.121 |
SkinSen | 0.951 |
Carcinogencity | 0.706 |
EI | 0.925 |
Respiratory | 0.866 |
NR-Aromatase | 0.872 |
Antiviral | Yes |
Prediction | 0.70039 |