Chemoinformaics analysis of Scutellarein 5-beta-D-glucuronoside
Molecular Weight | 462.363 | nRot | 4 |
Heavy Atom Molecular Weight | 444.219 | nRig | 25 |
Exact Molecular Weight | 462.08 | nRing | 4 |
Solubility: LogS | -4.03 | nHRing | 2 |
Solubility: LogP | 0.743 | No. of Aliphatic Rings | 1 |
Acid Count | 1 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 51 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 33 | No. of Aromatic Carbocycles | 2 |
nHetero | 12 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 18 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 21 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 16 |
No. of Oxygen atom | 12 | No. of Arom Bond | 17 |
nHA | 11 | APOL | 56.6963 |
nHD | 7 | BPOL | 25.0017 |
QED | 0.253 |
Synth | 4.046 |
Natural Product Likeliness | 1.802 |
NR-PPAR-gamma | 0.86 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.396 |
HIA | 0.352 |
CACO-2 | -6.326 |
MDCK | 0.0000141 |
BBB | 0.023 |
PPB | 0.913705 |
VDSS | 0.615 |
FU | 0.113654 |
CYP1A2-inh | 0.063 |
CYP1A2-sub | 0.03 |
CYP2c19-inh | 0.033 |
CYP2c19-sub | 0.044 |
CYP2c9-inh | 0.015 |
CYP2c9-sub | 0.301 |
CYP2d6-inh | 0.015 |
CYP2d6-sub | 0.135 |
CYP3a4-inh | 0.021 |
CYP3a4-sub | 0.004 |
CL | 1.41 |
T12 | 0.909 |
hERG | 0.169 |
Ames | 0.069 |
ROA | 0.048 |
SkinSen | 0.426 |
Carcinogencity | 0.074 |
EI | 0.079 |
Respiratory | 0.033 |
NR-Aromatase | 0.719 |
Antiviral | Yes |
Prediction | 0.838957 |