Chemoinformaics analysis of Vanicoside A
Molecular Weight | 998.94 | nRot | 19 |
Heavy Atom Molecular Weight | 948.54 | nRig | 44 |
Exact Molecular Weight | 998.284 | nRing | 6 |
Solubility: LogS | -3.577 | nHRing | 2 |
Solubility: LogP | 4.379 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 4 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 122 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 72 | No. of Aromatic Carbocycles | 4 |
nHetero | 21 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 50 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 51 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 24 |
No. of Oxygen atom | 21 | No. of Arom Bond | 24 |
nHA | 21 | APOL | 135.352 |
nHD | 7 | BPOL | 70.1244 |
QED | 0.04 |
Synth | 5.564 |
Natural Product Likeliness | 1.073 |
NR-PPAR-gamma | 0.989 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.036 |
Pgp-sub | 0.985 |
HIA | 0.98 |
CACO-2 | -6.183 |
MDCK | 0.000045 |
BBB | 0.014 |
PPB | 1.02104 |
VDSS | 0.342 |
FU | 0.0147127 |
CYP1A2-inh | 0.066 |
CYP1A2-sub | 0.011 |
CYP2c19-inh | 0.612 |
CYP2c19-sub | 0.049 |
CYP2c9-inh | 0.693 |
CYP2c9-sub | 0.839 |
CYP2d6-inh | 0.76 |
CYP2d6-sub | 0.296 |
CYP3a4-inh | 0.81 |
CYP3a4-sub | 0.291 |
CL | 4.367 |
T12 | 0.951 |
hERG | 0.148 |
Ames | 0.334 |
ROA | 0.074 |
SkinSen | 0.987 |
Carcinogencity | 0.13 |
EI | 0.031 |
Respiratory | 0.009 |
NR-Aromatase | 0.794 |
Antiviral | Yes |
Prediction | 0.869918 |