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 | -3.004 | nHRing | 3 |
Solubility: LogP | 2.295 | 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 | 0.399 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.043 |
Pgp-sub | 0.007 |
HIA | 0.924 |
CACO-2 | -5.414 |
MDCK | 0.0000546 |
BBB | 0.034 |
PPB | 0.773932 |
VDSS | 0.553 |
FU | 0.166405 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.534 |
CYP2c19-inh | 0.001 |
CYP2c19-sub | 0.756 |
CYP2c9-inh | 0.001 |
CYP2c9-sub | 0.047 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.133 |
CYP3a4-inh | 0.113 |
CYP3a4-sub | 0.073 |
CL | 0.785 |
T12 | 0.034 |
hERG | 0.017 |
Ames | 0.095 |
ROA | 0.384 |
SkinSen | 0.003 |
Carcinogencity | 0.037 |
EI | 0.002 |
Respiratory | 0.963 |
NR-Aromatase | 0.9 |
Antiviral | Yes |
Prediction | 0.848004 |