Chemoinformaics analysis of SALVIANOLIC-ACID-K
Molecular Weight | 556.476 | nRot | 11 |
Heavy Atom Molecular Weight | 532.284 | nRig | 22 |
Exact Molecular Weight | 556.122 | nRing | 3 |
Solubility: LogS | -3.81 | nHRing | 0 |
Solubility: LogP | 1.415 | No. of Aliphatic Rings | 0 |
Acid Count | 2 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 64 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 40 | No. of Aromatic Carbocycles | 3 |
nHetero | 13 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 27 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 18 |
No. of Oxygen atom | 13 | No. of Arom Bond | 18 |
nHA | 11 | APOL | 71.519 |
nHD | 8 | BPOL | 30.153 |
QED | 0.096 |
Synth | 3.906 |
Natural Product Likeliness | 1.007 |
NR-PPAR-gamma | 0.722 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.004 |
HIA | 0.796 |
CACO-2 | -6.632 |
MDCK | 0.00000684 |
BBB | 0.042 |
PPB | 0.977398 |
VDSS | 0.408 |
FU | 0.0284051 |
CYP1A2-inh | 0.076 |
CYP1A2-sub | 0.012 |
CYP2c19-inh | 0.042 |
CYP2c19-sub | 0.03 |
CYP2c9-inh | 0.471 |
CYP2c9-sub | 0.741 |
CYP2d6-inh | 0.006 |
CYP2d6-sub | 0.144 |
CYP3a4-inh | 0.05 |
CYP3a4-sub | 0.009 |
CL | 7.754 |
T12 | 0.966 |
hERG | 0.023 |
Ames | 0.014 |
ROA | 0.165 |
SkinSen | 0.932 |
Carcinogencity | 0.111 |
EI | 0.242 |
Respiratory | 0.016 |
NR-Aromatase | 0.108 |
Antiviral | Yes |
Prediction | 0.881148 |