Chemoinformaics analysis of Vicianin
Molecular Weight | 427.406 | nRot | 6 |
Heavy Atom Molecular Weight | 402.206 | nRig | 19 |
Exact Molecular Weight | 427.148 | nRing | 3 |
Solubility: LogS | -0.869 | nHRing | 2 |
Solubility: LogP | -1.451 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 55 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 30 | No. of Aromatic Carbocycles | 1 |
nHetero | 11 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 25 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 19 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 6 |
No. of Oxygen atom | 10 | No. of Arom Bond | 6 |
nHA | 11 | APOL | 57.5198 |
nHD | 6 | BPOL | 32.5942 |
QED | 0.283 |
Synth | 4.504 |
Natural Product Likeliness | 1.409 |
NR-PPAR-gamma | 0.082 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.016 |
Pgp-sub | 0.565 |
HIA | 0.976 |
CACO-2 | -5.559 |
MDCK | 0.000139934 |
BBB | 0.409 |
PPB | 0.151784 |
VDSS | 0.271 |
FU | 0.667579 |
CYP1A2-inh | 0.001 |
CYP1A2-sub | 0.026 |
CYP2c19-inh | 0.011 |
CYP2c19-sub | 0.056 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.154 |
CYP2d6-inh | 0.002 |
CYP2d6-sub | 0.105 |
CYP3a4-inh | 0.004 |
CYP3a4-sub | 0.014 |
CL | 1.237 |
T12 | 0.466 |
hERG | 0.004 |
Ames | 0.568 |
ROA | 0.14 |
SkinSen | 0.102 |
Carcinogencity | 0.122 |
EI | 0.011 |
Respiratory | 0.949 |
NR-Aromatase | 0.045 |
Antiviral | No |
Prediction | 0.555075 |