Chemoinformaics analysis of Salvianin
Molecular Weight | 929.766 | nRot | 16 |
Heavy Atom Molecular Weight | 888.438 | nRig | 41 |
Exact Molecular Weight | 929.198 | nRing | 6 |
Solubility: LogS | -3.523 | nHRing | 3 |
Solubility: LogP | 1.33 | No. of Aliphatic Rings | 2 |
Acid Count | 2 | No. of Aromatic Rings | 4 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 107 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 66 | No. of Aromatic Carbocycles | 3 |
nHetero | 24 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 41 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 42 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 22 |
No. of Oxygen atom | 24 | No. of Arom Bond | 23 |
nHA | 21 | APOL | 116.727 |
nHD | 11 | BPOL | 59.3595 |
QED | 0.017 |
Synth | 5.616 |
Natural Product Likeliness | 1.506 |
NR-PPAR-gamma | 0.8 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.994 |
HIA | 0.96 |
CACO-2 | -7.013 |
MDCK | 0.0000417 |
BBB | 0.021 |
PPB | 0.88946 |
VDSS | 0.597 |
FU | 0.149205 |
CYP1A2-inh | 0.122 |
CYP1A2-sub | 0.002 |
CYP2c19-inh | 0.027 |
CYP2c19-sub | 0.032 |
CYP2c9-inh | 0.007 |
CYP2c9-sub | 0.564 |
CYP2d6-inh | 0.019 |
CYP2d6-sub | 0.074 |
CYP3a4-inh | 0.039 |
CYP3a4-sub | 0.001 |
CL | 2.038 |
T12 | 0.973 |
hERG | 0.068 |
Ames | 0.557 |
ROA | 0.029 |
SkinSen | 0.861 |
Carcinogencity | 0.15 |
EI | 0.058 |
Respiratory | 0.013 |
NR-Aromatase | 0.223 |
Antiviral | Yes |
Prediction | 0.731709 |