Chemoinformaics analysis of VIGNAFURAN
Molecular Weight | 270.284 | nRot | 3 |
Heavy Atom Molecular Weight | 256.172 | nRig | 16 |
Exact Molecular Weight | 270.089 | nRing | 3 |
Solubility: LogS | -4.548 | nHRing | 1 |
Solubility: LogP | 3.782 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 34 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 20 | No. of Aromatic Carbocycles | 2 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 14 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 16 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 15 |
No. of Oxygen atom | 4 | No. of Arom Bond | 16 |
nHA | 4 | APOL | 39.2631 |
nHD | 1 | BPOL | 19.2529 |
QED | 0.786 |
Synth | 2.018 |
Natural Product Likeliness | 0.682 |
NR-PPAR-gamma | 0.014 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.016 |
Pgp-sub | 0.582 |
HIA | 0.007 |
CACO-2 | -4.698 |
MDCK | 0.0000175 |
BBB | 0.055 |
PPB | 0.981992 |
VDSS | 0.727 |
FU | 0.0417945 |
CYP1A2-inh | 0.987 |
CYP1A2-sub | 0.952 |
CYP2c19-inh | 0.943 |
CYP2c19-sub | 0.14 |
CYP2c9-inh | 0.642 |
CYP2c9-sub | 0.943 |
CYP2d6-inh | 0.894 |
CYP2d6-sub | 0.951 |
CYP3a4-inh | 0.93 |
CYP3a4-sub | 0.352 |
CL | 10.023 |
T12 | 0.395 |
hERG | 0.138 |
Ames | 0.427 |
ROA | 0.069 |
SkinSen | 0.366 |
Carcinogencity | 0.287 |
EI | 0.932 |
Respiratory | 0.353 |
NR-Aromatase | 0.744 |
Antiviral | Yes |
Prediction | 0.808135 |