Chemoinformaics analysis of Decaffeoylverbascoside
Molecular Weight | 462.448 | nRot | 7 |
Heavy Atom Molecular Weight | 432.208 | nRig | 18 |
Exact Molecular Weight | 462.174 | nRing | 3 |
Solubility: LogS | -0.796 | nHRing | 2 |
Solubility: LogP | -2.151 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 62 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 32 | No. of Aromatic Carbocycles | 1 |
nHetero | 12 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 30 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 20 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 12 | No. of Arom Bond | 6 |
nHA | 12 | APOL | 63.0278 |
nHD | 8 | BPOL | 37.0402 |
QED | 0.196 |
Synth | 4.387 |
Natural Product Likeliness | 2.135 |
NR-PPAR-gamma | 0.112 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.002 |
Pgp-sub | 0.672 |
HIA | 0.99 |
CACO-2 | -6.297 |
MDCK | 0.000216463 |
BBB | 0.478 |
PPB | 0.267833 |
VDSS | 0.298 |
FU | 0.646401 |
CYP1A2-inh | 0.003 |
CYP1A2-sub | 0.031 |
CYP2c19-inh | 0.012 |
CYP2c19-sub | 0.095 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.56 |
CYP2d6-inh | 0.002 |
CYP2d6-sub | 0.165 |
CYP3a4-inh | 0.007 |
CYP3a4-sub | 0.008 |
CL | 1.34 |
T12 | 0.62 |
hERG | 0.014 |
Ames | 0.262 |
ROA | 0.092 |
SkinSen | 0.047 |
Carcinogencity | 0.063 |
EI | 0.007 |
Respiratory | 0.018 |
NR-Aromatase | 0.17 |
Antiviral | Yes |
Prediction | 0.708671 |