Chemoinformaics analysis of Azukisaponin VI
Molecular Weight | 1135.26 | nRot | 13 |
Heavy Atom Molecular Weight | 1048.57 | nRig | 52 |
Exact Molecular Weight | 1134.55 | nRing | 9 |
Solubility: LogS | -1.104 | nHRing | 4 |
Solubility: LogP | -1.889 | No. of Aliphatic Rings | 9 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 165 | No. of Aliphatic Hetero Cycles | 4 |
No. of Heavy Atom | 79 | No. of Aromatic Carbocycles | 0 |
nHetero | 25 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 86 | No. of Saturated Hetero Cycles | 4 |
No. of Carbon atom | 54 | No. of Saturated Rings | 8 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 25 | No. of Arom Bond | 0 |
nHA | 24 | APOL | 167.574 |
nHD | 15 | BPOL | 101.9 |
QED | 0.05 |
Synth | 6.954 |
Natural Product Likeliness | 2.145 |
NR-PPAR-gamma | 0.908 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.762 |
Pgp-sub | 0.05 |
HIA | 1 |
CACO-2 | -6.537 |
MDCK | 0.000553721 |
BBB | 0.151 |
PPB | 0.654428 |
VDSS | -0.175 |
FU | 0.146914 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.068 |
CYP2c19-inh | 0 |
CYP2c19-sub | 0.065 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.029 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.05 |
CYP3a4-inh | 0.01 |
CYP3a4-sub | 0 |
CL | 0.144 |
T12 | 0.054 |
hERG | 0.003 |
Ames | 0.062 |
ROA | 0.104 |
SkinSen | 0 |
Carcinogencity | 0.022 |
EI | 0.001 |
Respiratory | 0.01 |
NR-Aromatase | 0.78 |
Antiviral | Yes |
Prediction | 0.844794 |