Chemoinformaics analysis of SAIKOSAPONIN D
Molecular Weight | 780.993 | nRot | 6 |
Heavy Atom Molecular Weight | 712.449 | nRig | 41 |
Exact Molecular Weight | 780.466 | nRing | 8 |
Solubility: LogS | -4.769 | nHRing | 3 |
Solubility: LogP | 2.57 | No. of Aliphatic Rings | 8 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 123 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 55 | No. of Aromatic Carbocycles | 0 |
nHetero | 13 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 68 | No. of Saturated Hetero Cycles | 3 |
No. of Carbon atom | 42 | No. of Saturated Rings | 7 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 13 | No. of Arom Bond | 0 |
nHA | 13 | APOL | 125.908 |
nHD | 8 | BPOL | 76.8981 |
QED | 0.143 |
Synth | 7.259 |
Natural Product Likeliness | 3.004 |
NR-PPAR-gamma | 0.183 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.361 |
Pgp-sub | 0.473 |
HIA | 0.903 |
CACO-2 | -5.848 |
MDCK | 0.0000257 |
BBB | 0.016 |
PPB | 0.725514 |
VDSS | 0.463 |
FU | 0.0953959 |
CYP1A2-inh | 0.001 |
CYP1A2-sub | 0.851 |
CYP2c19-inh | 0.001 |
CYP2c19-sub | 0.512 |
CYP2c9-inh | 0.004 |
CYP2c9-sub | 0.01 |
CYP2d6-inh | 0.001 |
CYP2d6-sub | 0.077 |
CYP3a4-inh | 0.326 |
CYP3a4-sub | 0.075 |
CL | 0.897 |
T12 | 0.757 |
hERG | 0.154 |
Ames | 0.069 |
ROA | 0.118 |
SkinSen | 0.032 |
Carcinogencity | 0.027 |
EI | 0.008 |
Respiratory | 0.983 |
NR-Aromatase | 0.867 |
Antiviral | Yes |
Prediction | 0.848004 |