Chemoinformaics analysis of HEDERAGENIN-3-O-ARABINOSIDE
Molecular Weight | 604.825 | nRot | 4 |
Heavy Atom Molecular Weight | 548.377 | nRig | 33 |
Exact Molecular Weight | 604.398 | nRing | 6 |
Solubility: LogS | -3.51 | nHRing | 1 |
Solubility: LogP | 3.948 | No. of Aliphatic Rings | 6 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 99 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 43 | No. of Aromatic Carbocycles | 0 |
nHetero | 8 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 56 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 35 | No. of Saturated Rings | 5 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 8 | No. of Arom Bond | 0 |
nHA | 7 | APOL | 102.206 |
nHD | 5 | BPOL | 60.5196 |
QED | 0.231 |
Synth | 5.269 |
Natural Product Likeliness | 3.125 |
NR-PPAR-gamma | 0.919 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.004 |
Pgp-sub | 0 |
HIA | 0.201 |
CACO-2 | -5.392 |
MDCK | 0.0000181 |
BBB | 0.138 |
PPB | 0.971765 |
VDSS | 0.825 |
FU | 0.0500968 |
CYP1A2-inh | 0.001 |
CYP1A2-sub | 0.557 |
CYP2c19-inh | 0.002 |
CYP2c19-sub | 0.878 |
CYP2c9-inh | 0.012 |
CYP2c9-sub | 0.146 |
CYP2d6-inh | 0.002 |
CYP2d6-sub | 0.15 |
CYP3a4-inh | 0.072 |
CYP3a4-sub | 0.091 |
CL | 1.12 |
T12 | 0.036 |
hERG | 0.002 |
Ames | 0.092 |
ROA | 0.087 |
SkinSen | 0.005 |
Carcinogencity | 0.049 |
EI | 0.006 |
Respiratory | 0.909 |
NR-Aromatase | 0.857 |
Antiviral | Yes |
Prediction | 0.787474 |