Chemoinformaics analysis of Vindolidin
Molecular Weight | 426.513 | nRot | 3 |
Heavy Atom Molecular Weight | 396.273 | nRig | 25 |
Exact Molecular Weight | 426.215 | nRing | 5 |
Solubility: LogS | -3.905 | nHRing | 3 |
Solubility: LogP | 2.38 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 61 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 31 | No. of Aromatic Carbocycles | 1 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 30 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 24 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 6 |
No. of Oxygen atom | 5 | No. of Arom Bond | 6 |
nHA | 7 | APOL | 66.2938 |
nHD | 1 | BPOL | 38.7242 |
QED | 0.581 |
Synth | 4.864 |
Natural Product Likeliness | 2.247 |
NR-PPAR-gamma | 0.014 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.996 |
Pgp-sub | 0.158 |
HIA | 0.683 |
CACO-2 | -5.084 |
MDCK | 0.0000358 |
BBB | 0.956 |
PPB | 0.539727 |
VDSS | 1.455 |
FU | 0.527598 |
CYP1A2-inh | 0.018 |
CYP1A2-sub | 0.907 |
CYP2c19-inh | 0.107 |
CYP2c19-sub | 0.896 |
CYP2c9-inh | 0.034 |
CYP2c9-sub | 0.153 |
CYP2d6-inh | 0.972 |
CYP2d6-sub | 0.868 |
CYP3a4-inh | 0.582 |
CYP3a4-sub | 0.674 |
CL | 1.868 |
T12 | 0.009 |
hERG | 0.026 |
Ames | 0.095 |
ROA | 0.978 |
SkinSen | 0.046 |
Carcinogencity | 0.932 |
EI | 0.039 |
Respiratory | 0.969 |
NR-Aromatase | 0.061 |
Antiviral | Yes |
Prediction | 0.808012 |