Chemoinformaics analysis of Yingzhaosu A
Molecular Weight | 270.369 | nRot | 3 |
Heavy Atom Molecular Weight | 244.161 | nRig | 11 |
Exact Molecular Weight | 270.183 | nRing | 2 |
Solubility: LogS | -1.989 | nHRing | 1 |
Solubility: LogP | 2.11 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 45 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 19 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 26 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 15 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 4 | No. of Arom Bond | 0 |
nHA | 4 | APOL | 45.5946 |
nHD | 2 | BPOL | 27.8194 |
QED | 0.61 |
Synth | 5.683 |
Natural Product Likeliness | 2.784 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.001 |
Pgp-sub | 0.008 |
HIA | 0.009 |
CACO-2 | -4.45 |
MDCK | 0.0000227 |
BBB | 0.936 |
PPB | 0.741901 |
VDSS | 1.619 |
FU | 0.29622 |
CYP1A2-inh | 0.021 |
CYP1A2-sub | 0.337 |
CYP2c19-inh | 0.017 |
CYP2c19-sub | 0.909 |
CYP2c9-inh | 0.033 |
CYP2c9-sub | 0.521 |
CYP2d6-inh | 0.004 |
CYP2d6-sub | 0.726 |
CYP3a4-inh | 0.068 |
CYP3a4-sub | 0.304 |
CL | 8.469 |
T12 | 0.315 |
hERG | 0.017 |
Ames | 0.022 |
ROA | 0.112 |
SkinSen | 0.046 |
Carcinogencity | 0.297 |
EI | 0.037 |
Respiratory | 0.927 |
NR-Aromatase | 0.042 |
Antiviral | Yes |
Prediction | 0.887131 |