Chemoinformaics analysis of Vallaroside
Molecular Weight | 534.69 | nRot | 4 |
Heavy Atom Molecular Weight | 488.322 | nRig | 31 |
Exact Molecular Weight | 534.319 | nRing | 6 |
Solubility: LogS | -4.167 | nHRing | 2 |
Solubility: LogP | 3.05 | No. of Aliphatic Rings | 6 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 84 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 38 | No. of Aromatic Carbocycles | 0 |
nHetero | 8 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 46 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 30 | 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 | 8 | APOL | 87.1885 |
nHD | 3 | BPOL | 53.9595 |
QED | 0.426 |
Synth | 5.219 |
Natural Product Likeliness | 2.623 |
NR-PPAR-gamma | 0.21 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.043 |
Pgp-sub | 0.031 |
HIA | 0.765 |
CACO-2 | -5.053 |
MDCK | 0.0000494 |
BBB | 0.461 |
PPB | 0.972884 |
VDSS | 1.733 |
FU | 0.0265242 |
CYP1A2-inh | 0.003 |
CYP1A2-sub | 0.762 |
CYP2c19-inh | 0.008 |
CYP2c19-sub | 0.753 |
CYP2c9-inh | 0.061 |
CYP2c9-sub | 0.188 |
CYP2d6-inh | 0.005 |
CYP2d6-sub | 0.655 |
CYP3a4-inh | 0.062 |
CYP3a4-sub | 0.238 |
CL | 10.676 |
T12 | 0.05 |
hERG | 0.196 |
Ames | 0.043 |
ROA | 0.963 |
SkinSen | 0.115 |
Carcinogencity | 0.05 |
EI | 0.005 |
Respiratory | 0.952 |
NR-Aromatase | 0.767 |
Antiviral | Yes |
Prediction | 0.703471 |