Chemoinformaics analysis of Dipsacus saponin B
Molecular Weight | 1221.39 | nRot | 14 |
Heavy Atom Molecular Weight | 1124.62 | nRig | 57 |
Exact Molecular Weight | 1220.62 | nRing | 10 |
Solubility: LogS | -1.457 | nHRing | 5 |
Solubility: LogP | -0.648 | No. of Aliphatic Rings | 10 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 181 | No. of Aliphatic Hetero Cycles | 5 |
No. of Heavy Atom | 85 | No. of Aromatic Carbocycles | 0 |
nHetero | 26 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 96 | No. of Saturated Hetero Cycles | 5 |
No. of Carbon atom | 59 | No. of Saturated Rings | 9 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 26 | No. of Arom Bond | 0 |
nHA | 25 | APOL | 183.394 |
nHD | 15 | BPOL | 114.536 |
QED | 0.066 |
Synth | 7.251 |
Natural Product Likeliness | 2.013 |
NR-PPAR-gamma | 0.861 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.969 |
Pgp-sub | 0.017 |
HIA | 1 |
CACO-2 | -6.305 |
MDCK | 0.000482732 |
BBB | 0.105 |
PPB | 0.67424 |
VDSS | -0.314 |
FU | 0.142916 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.053 |
CYP2c19-inh | 0 |
CYP2c19-sub | 0.069 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.026 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.059 |
CYP3a4-inh | 0.007 |
CYP3a4-sub | 0.002 |
CL | -0.093 |
T12 | 0.02 |
hERG | 0.001 |
Ames | 0.071 |
ROA | 0.418 |
SkinSen | 0 |
Carcinogencity | 0.019 |
EI | 0.001 |
Respiratory | 0.025 |
NR-Aromatase | 0.752 |
Antiviral | Yes |
Prediction | 0.850844 |