Chemoinformaics analysis of Clematoside S
Molecular Weight | 883.082 | nRot | 8 |
Heavy Atom Molecular Weight | 808.49 | nRig | 45 |
Exact Molecular Weight | 882.498 | nRing | 8 |
Solubility: LogS | -3.921 | nHRing | 3 |
Solubility: LogP | 2.717 | No. of Aliphatic Rings | 8 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 136 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 62 | No. of Aromatic Carbocycles | 0 |
nHetero | 16 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 74 | No. of Saturated Hetero Cycles | 3 |
No. of Carbon atom | 46 | No. of Saturated Rings | 7 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 16 | No. of Arom Bond | 0 |
nHA | 15 | APOL | 138.995 |
nHD | 9 | BPOL | 85.5213 |
QED | 0.125 |
Synth | 6.242 |
Natural Product Likeliness | 2.57 |
NR-PPAR-gamma | 0.25 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.881 |
Pgp-sub | 0.014 |
HIA | 0.902 |
CACO-2 | -5.764 |
MDCK | 0.0000171 |
BBB | 0.058 |
PPB | 0.830035 |
VDSS | 0.282 |
FU | 0.127898 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.936 |
CYP2c19-inh | 0.001 |
CYP2c19-sub | 0.328 |
CYP2c9-inh | 0.002 |
CYP2c9-sub | 0.012 |
CYP2d6-inh | 0.006 |
CYP2d6-sub | 0.067 |
CYP3a4-inh | 0.078 |
CYP3a4-sub | 0.02 |
CL | 0.607 |
T12 | 0.726 |
hERG | 0.064 |
Ames | 0.099 |
ROA | 0.074 |
SkinSen | 0.102 |
Carcinogencity | 0.034 |
EI | 0.009 |
Respiratory | 0.972 |
NR-Aromatase | 0.744 |
Antiviral | Yes |
Prediction | 0.840169 |