Chemoinformaics analysis of Vicenin 1
Molecular Weight | 564.496 | nRot | 4 |
Heavy Atom Molecular Weight | 536.272 | nRig | 30 |
Exact Molecular Weight | 564.148 | nRing | 5 |
Solubility: LogS | -2.916 | nHRing | 3 |
Solubility: LogP | -0.715 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 68 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 40 | No. of Aromatic Carbocycles | 2 |
nHetero | 14 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 28 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 26 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 16 |
No. of Oxygen atom | 14 | No. of Arom Bond | 17 |
nHA | 14 | APOL | 73.3182 |
nHD | 10 | BPOL | 34.1658 |
QED | 0.169 |
Synth | 4.767 |
Natural Product Likeliness | 1.963 |
NR-PPAR-gamma | 0.944 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.002 |
Pgp-sub | 0.956 |
HIA | 0.981 |
CACO-2 | -6.32 |
MDCK | 0.0000373 |
BBB | 0.202 |
PPB | 0.756709 |
VDSS | 0.903 |
FU | 0.171007 |
CYP1A2-inh | 0.006 |
CYP1A2-sub | 0.016 |
CYP2c19-inh | 0.004 |
CYP2c19-sub | 0.057 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.357 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.133 |
CYP3a4-inh | 0.004 |
CYP3a4-sub | 0.002 |
CL | 1.131 |
T12 | 0.235 |
hERG | 0.031 |
Ames | 0.702 |
ROA | 0.215 |
SkinSen | 0.046 |
Carcinogencity | 0.04 |
EI | 0.005 |
Respiratory | 0.012 |
NR-Aromatase | 0.956 |
Antiviral | Yes |
Prediction | 0.857324 |