Chemoinformaics analysis of Glucoerucin(1-)
Molecular Weight | 420.507 | nRot | 9 |
Heavy Atom Molecular Weight | 398.331 | nRig | 9 |
Exact Molecular Weight | 420.046 | nRing | 1 |
Solubility: LogS | -0.933 | nHRing | 1 |
Solubility: LogP | -0.6 | No. of Aliphatic Rings | 1 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 47 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 25 | No. of Aromatic Carbocycles | 0 |
nHetero | 13 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 12 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 0 |
No. of Oxygen atom | 9 | No. of Arom Bond | 0 |
nHA | 12 | APOL | 51.7274 |
nHD | 4 | BPOL | 37.9866 |
QED | 0.104 |
Synth | 4.435 |
Natural Product Likeliness | 1.045 |
NR-PPAR-gamma | 0.006 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.002 |
Pgp-sub | 0.103 |
HIA | 0.968 |
CACO-2 | -5.847 |
MDCK | 0.0000103 |
BBB | 0.143 |
PPB | 0.696794 |
VDSS | 0.895 |
FU | 0.297941 |
CYP1A2-inh | 0.007 |
CYP1A2-sub | 0.048 |
CYP2c19-inh | 0.009 |
CYP2c19-sub | 0.059 |
CYP2c9-inh | 0.001 |
CYP2c9-sub | 0.824 |
CYP2d6-inh | 0.003 |
CYP2d6-sub | 0.118 |
CYP3a4-inh | 0.005 |
CYP3a4-sub | 0.004 |
CL | 1.03 |
T12 | 0.443 |
hERG | 0.007 |
Ames | 0.015 |
ROA | 0.06 |
SkinSen | 0.036 |
Carcinogencity | 0.246 |
EI | 0.008 |
Respiratory | 0.151 |
NR-Aromatase | 0.012 |
Antiviral | Yes |
Prediction | 0.849997 |