Chemoinformaics analysis of Kaikasaponin III
Molecular Weight | 927.135 | nRot | 8 |
Heavy Atom Molecular Weight | 848.511 | nRig | 45 |
Exact Molecular Weight | 926.524 | nRing | 8 |
Solubility: LogS | -3.377 | nHRing | 3 |
Solubility: LogP | 3.036 | No. of Aliphatic Rings | 8 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 143 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 65 | No. of Aromatic Carbocycles | 0 |
nHetero | 17 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 78 | No. of Saturated Hetero Cycles | 3 |
No. of Carbon atom | 48 | No. of Saturated Rings | 7 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 17 | No. of Arom Bond | 0 |
nHA | 16 | APOL | 145.804 |
nHD | 10 | BPOL | 89.5341 |
QED | 0.123 |
Synth | 6.309 |
Natural Product Likeliness | 2.507 |
NR-PPAR-gamma | 0.922 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.286 |
Pgp-sub | 0.001 |
HIA | 0.983 |
CACO-2 | -5.765 |
MDCK | 0.000106959 |
BBB | 0.089 |
PPB | 0.849362 |
VDSS | 0.227 |
FU | 0.101758 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.061 |
CYP2c19-inh | 0 |
CYP2c19-sub | 0.229 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.084 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.111 |
CYP3a4-inh | 0.006 |
CYP3a4-sub | 0.01 |
CL | 0.491 |
T12 | 0.022 |
hERG | 0.002 |
Ames | 0.071 |
ROA | 0.336 |
SkinSen | 0.001 |
Carcinogencity | 0.009 |
EI | 0.002 |
Respiratory | 0.469 |
NR-Aromatase | 0.794 |
Antiviral | Yes |
Prediction | 0.857827 |