Chemoinformaics analysis of Stachysoside A
Molecular Weight | 756.707 | nRot | 12 |
Heavy Atom Molecular Weight | 712.355 | nRig | 32 |
Exact Molecular Weight | 756.248 | nRing | 5 |
Solubility: LogS | -2.405 | nHRing | 3 |
Solubility: LogP | -0.259 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 97 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 53 | No. of Aromatic Carbocycles | 2 |
nHetero | 19 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 44 | No. of Saturated Hetero Cycles | 3 |
No. of Carbon atom | 34 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 19 | No. of Arom Bond | 12 |
nHA | 19 | APOL | 101.357 |
nHD | 11 | BPOL | 57.1611 |
QED | 0.06 |
Synth | 5.319 |
Natural Product Likeliness | 1.791 |
NR-PPAR-gamma | 0.221 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.002 |
Pgp-sub | 0.997 |
HIA | 0.996 |
CACO-2 | -6.686 |
MDCK | 0.0000514 |
BBB | 0.135 |
PPB | 0.919937 |
VDSS | 0.158 |
FU | 0.117993 |
CYP1A2-inh | 0.033 |
CYP1A2-sub | 0.011 |
CYP2c19-inh | 0.042 |
CYP2c19-sub | 0.049 |
CYP2c9-inh | 0.028 |
CYP2c9-sub | 0.094 |
CYP2d6-inh | 0.009 |
CYP2d6-sub | 0.123 |
CYP3a4-inh | 0.042 |
CYP3a4-sub | 0.007 |
CL | 0.459 |
T12 | 0.751 |
hERG | 0.195 |
Ames | 0.274 |
ROA | 0.055 |
SkinSen | 0.968 |
Carcinogencity | 0.028 |
EI | 0.02 |
Respiratory | 0.027 |
NR-Aromatase | 0.851 |
Antiviral | Yes |
Prediction | 0.69157 |