Chemoinformaics analysis of HUZHANGOSIDE B
Molecular Weight | 1337.51 | nRot | 14 |
Heavy Atom Molecular Weight | 1232.68 | nRig | 63 |
Exact Molecular Weight | 1336.67 | nRing | 11 |
Solubility: LogS | -1.672 | nHRing | 6 |
Solubility: LogP | -0.266 | No. of Aliphatic Rings | 11 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 197 | No. of Aliphatic Hetero Cycles | 6 |
No. of Heavy Atom | 93 | No. of Aromatic Carbocycles | 0 |
nHetero | 29 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 104 | No. of Saturated Hetero Cycles | 6 |
No. of Carbon atom | 64 | No. of Saturated Rings | 10 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 29 | No. of Arom Bond | 0 |
nHA | 29 | APOL | 199.484 |
nHD | 16 | BPOL | 126.034 |
QED | 0.047 |
Synth | 7.612 |
Natural Product Likeliness | 2.067 |
NR-PPAR-gamma | 0.846 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.982 |
Pgp-sub | 0.019 |
HIA | 1 |
CACO-2 | -6.009 |
MDCK | 0.000549945 |
BBB | 0.085 |
PPB | 0.562723 |
VDSS | -0.624 |
FU | 0.133257 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.023 |
CYP2c19-inh | 0 |
CYP2c19-sub | 0.051 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.028 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.063 |
CYP3a4-inh | 0.004 |
CYP3a4-sub | 0.001 |
CL | -0.543 |
T12 | 0.004 |
hERG | 0.001 |
Ames | 0.068 |
ROA | 0.289 |
SkinSen | 0 |
Carcinogencity | 0.017 |
EI | 0 |
Respiratory | 0.008 |
NR-Aromatase | 0.643 |
Antiviral | Yes |
Prediction | 0.860405 |