Chemoinformaics analysis of Azukisaponin IV
Molecular Weight | 973.116 | nRot | 10 |
Heavy Atom Molecular Weight | 896.508 | nRig | 46 |
Exact Molecular Weight | 972.493 | nRing | 8 |
Solubility: LogS | -2.103 | nHRing | 3 |
Solubility: LogP | -0.205 | No. of Aliphatic Rings | 8 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 144 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 68 | No. of Aromatic Carbocycles | 0 |
nHetero | 20 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 76 | 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 | 20 | No. of Arom Bond | 0 |
nHA | 19 | APOL | 146.876 |
nHD | 12 | BPOL | 88.3957 |
QED | 0.072 |
Synth | 6.387 |
Natural Product Likeliness | 2.251 |
NR-PPAR-gamma | 0.921 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.379 |
Pgp-sub | 0.011 |
HIA | 0.996 |
CACO-2 | -6.198 |
MDCK | 0.000256686 |
BBB | 0.107 |
PPB | 0.778294 |
VDSS | 0.166 |
FU | 0.154677 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.087 |
CYP2c19-inh | 0 |
CYP2c19-sub | 0.112 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.069 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.081 |
CYP3a4-inh | 0.015 |
CYP3a4-sub | 0.003 |
CL | 0.784 |
T12 | 0.027 |
hERG | 0.001 |
Ames | 0.091 |
ROA | 0.147 |
SkinSen | 0.001 |
Carcinogencity | 0.037 |
EI | 0.001 |
Respiratory | 0.028 |
NR-Aromatase | 0.809 |
Antiviral | Yes |
Prediction | 0.842909 |