Chemoinformaics analysis of SALVIANOLIC-ACID-B
Molecular Weight | 718.62 | nRot | 12 |
Heavy Atom Molecular Weight | 688.38 | nRig | 33 |
Exact Molecular Weight | 718.153 | nRing | 5 |
Solubility: LogS | -3.88 | nHRing | 1 |
Solubility: LogP | 2.216 | No. of Aliphatic Rings | 1 |
Acid Count | 2 | No. of Aromatic Rings | 4 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 82 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 52 | No. of Aromatic Carbocycles | 4 |
nHetero | 16 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 30 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 36 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 24 |
No. of Oxygen atom | 16 | No. of Arom Bond | 24 |
nHA | 14 | APOL | 92.9558 |
nHD | 9 | BPOL | 38.7762 |
QED | 0.058 |
Synth | 4.541 |
Natural Product Likeliness | 0.974 |
NR-PPAR-gamma | 0.809 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0 |
HIA | 0.973 |
CACO-2 | -6.802 |
MDCK | 0.00000527 |
BBB | 0.01 |
PPB | 0.955282 |
VDSS | 0.343 |
FU | 0.0517443 |
CYP1A2-inh | 0.034 |
CYP1A2-sub | 0.017 |
CYP2c19-inh | 0.058 |
CYP2c19-sub | 0.027 |
CYP2c9-inh | 0.642 |
CYP2c9-sub | 0.959 |
CYP2d6-inh | 0.003 |
CYP2d6-sub | 0.157 |
CYP3a4-inh | 0.057 |
CYP3a4-sub | 0.041 |
CL | 9.219 |
T12 | 0.959 |
hERG | 0.025 |
Ames | 0.025 |
ROA | 0.574 |
SkinSen | 0.951 |
Carcinogencity | 0.229 |
EI | 0.849 |
Respiratory | 0.007 |
NR-Aromatase | 0.275 |
Antiviral | Yes |
Prediction | 0.912881 |