Chemoinformaics analysis of SAPINDOSIDE C
Molecular Weight | 1045.22 | nRot | 11 |
Heavy Atom Molecular Weight | 960.551 | nRig | 51 |
Exact Molecular Weight | 1044.55 | nRing | 9 |
Solubility: LogS | -2.035 | nHRing | 4 |
Solubility: LogP | 0.547 | No. of Aliphatic Rings | 9 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 157 | No. of Aliphatic Hetero Cycles | 4 |
No. of Heavy Atom | 73 | No. of Aromatic Carbocycles | 0 |
nHetero | 21 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 84 | No. of Saturated Hetero Cycles | 4 |
No. of Carbon atom | 52 | No. of Saturated Rings | 8 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 21 | No. of Arom Bond | 0 |
nHA | 20 | APOL | 159.693 |
nHD | 12 | BPOL | 99.0254 |
QED | 0.094 |
Synth | 6.735 |
Natural Product Likeliness | 2.458 |
NR-PPAR-gamma | 0.899 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.922 |
Pgp-sub | 0.003 |
HIA | 0.997 |
CACO-2 | -6.086 |
MDCK | 0.000162915 |
BBB | 0.074 |
PPB | 0.786318 |
VDSS | -0.08 |
FU | 0.121602 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.098 |
CYP2c19-inh | 0 |
CYP2c19-sub | 0.118 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.04 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.082 |
CYP3a4-inh | 0.013 |
CYP3a4-sub | 0.005 |
CL | 0.464 |
T12 | 0.025 |
hERG | 0.001 |
Ames | 0.094 |
ROA | 0.225 |
SkinSen | 0 |
Carcinogencity | 0.027 |
EI | 0.001 |
Respiratory | 0.059 |
NR-Aromatase | 0.801 |
Antiviral | Yes |
Prediction | 0.851669 |