Chemoinformaics analysis of 6-Sinapoylglucoraphenin
Molecular Weight | 625.696 | nRot | 12 |
Heavy Atom Molecular Weight | 594.448 | nRig | 18 |
Exact Molecular Weight | 625.096 | nRing | 2 |
Solubility: LogS | -1.254 | nHRing | 1 |
Solubility: LogP | -0.477 | No. of Aliphatic Rings | 1 |
Acid Count | 1 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 71 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 40 | No. of Aromatic Carbocycles | 1 |
nHetero | 17 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 31 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 23 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 6 |
No. of Oxygen atom | 13 | No. of Arom Bond | 6 |
nHA | 13 | APOL | 79.3066 |
nHD | 5 | BPOL | 53.7254 |
QED | 0.053 |
Synth | 5.115 |
Natural Product Likeliness | 0.838 |
NR-PPAR-gamma | 0.161 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.983 |
HIA | 0.999 |
CACO-2 | -6.023 |
MDCK | 0.0000424 |
BBB | 0.117 |
PPB | 1.00221 |
VDSS | 0.245 |
FU | 0.0309721 |
CYP1A2-inh | 0.005 |
CYP1A2-sub | 0.124 |
CYP2c19-inh | 0.014 |
CYP2c19-sub | 0.063 |
CYP2c9-inh | 0.003 |
CYP2c9-sub | 0.713 |
CYP2d6-inh | 0.001 |
CYP2d6-sub | 0.179 |
CYP3a4-inh | 0.013 |
CYP3a4-sub | 0.013 |
CL | 2.422 |
T12 | 0.922 |
hERG | 0.005 |
Ames | 0.15 |
ROA | 0.059 |
SkinSen | 0.047 |
Carcinogencity | 0.648 |
EI | 0.006 |
Respiratory | 0.065 |
NR-Aromatase | 0.05 |
Antiviral | Yes |
Prediction | 0.772644 |