Chemoinformaics analysis of Salviandulin E
Molecular Weight | 352.342 | nRot | 1 |
Heavy Atom Molecular Weight | 336.214 | nRig | 27 |
Exact Molecular Weight | 352.095 | nRing | 5 |
Solubility: LogS | -4.452 | nHRing | 3 |
Solubility: LogP | 2.507 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 42 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 26 | No. of Aromatic Carbocycles | 0 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 16 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 20 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 5 |
No. of Oxygen atom | 6 | No. of Arom Bond | 5 |
nHA | 6 | APOL | 48.8807 |
nHD | 1 | BPOL | 22.9953 |
QED | 0.789 |
Synth | 5.053 |
Natural Product Likeliness | 1.884 |
NR-PPAR-gamma | 0.849 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.015 |
Pgp-sub | 0.031 |
HIA | 0.029 |
CACO-2 | -5.18 |
MDCK | 0.0000222 |
BBB | 0.021 |
PPB | 0.912819 |
VDSS | 1.06 |
FU | 0.111527 |
CYP1A2-inh | 0.73 |
CYP1A2-sub | 0.106 |
CYP2c19-inh | 0.224 |
CYP2c19-sub | 0.064 |
CYP2c9-inh | 0.595 |
CYP2c9-sub | 0.091 |
CYP2d6-inh | 0.358 |
CYP2d6-sub | 0.117 |
CYP3a4-inh | 0.79 |
CYP3a4-sub | 0.214 |
CL | 13.152 |
T12 | 0.51 |
hERG | 0.008 |
Ames | 0.213 |
ROA | 0.973 |
SkinSen | 0.296 |
Carcinogencity | 0.909 |
EI | 0.068 |
Respiratory | 0.964 |
NR-Aromatase | 0.773 |
Antiviral | Yes |
Prediction | 0.698128 |