Chemoinformaics analysis of (+)-Alpha-Viniferin
Molecular Weight | 678.693 | nRot | 3 |
Heavy Atom Molecular Weight | 648.453 | nRig | 51 |
Exact Molecular Weight | 678.189 | nRing | 10 |
Solubility: LogS | -2.996 | nHRing | 3 |
Solubility: LogP | 6.165 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 6 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 81 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 51 | No. of Aromatic Carbocycles | 6 |
nHetero | 9 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 30 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 42 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 36 |
No. of Oxygen atom | 9 | No. of Arom Bond | 36 |
nHA | 9 | APOL | 97.3618 |
nHD | 6 | BPOL | 35.3042 |
QED | 0.109 |
Synth | 4.807 |
Natural Product Likeliness | 0.729 |
NR-PPAR-gamma | 0.871 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.452 |
Pgp-sub | 0 |
HIA | 0.929 |
CACO-2 | -6.044 |
MDCK | 0.00000689 |
BBB | 0.002 |
PPB | 0.97042 |
VDSS | 1.043 |
FU | 0.0367188 |
CYP1A2-inh | 0.013 |
CYP1A2-sub | 0.692 |
CYP2c19-inh | 0.967 |
CYP2c19-sub | 0.087 |
CYP2c9-inh | 0.876 |
CYP2c9-sub | 0.997 |
CYP2d6-inh | 0.503 |
CYP2d6-sub | 0.899 |
CYP3a4-inh | 0.62 |
CYP3a4-sub | 0.779 |
CL | 3.985 |
T12 | 0.055 |
hERG | 0.055 |
Ames | 0.221 |
ROA | 0.992 |
SkinSen | 0.578 |
Carcinogencity | 0.06 |
EI | 0.881 |
Respiratory | 0.026 |
NR-Aromatase | 0.974 |
Antiviral | Yes |
Prediction | 0.898255 |