Chemoinformaics analysis of Chrysontemin
Molecular Weight | 484.841 | nRot | 4 |
Heavy Atom Molecular Weight | 463.673 | nRig | 23 |
Exact Molecular Weight | 484.077 | nRing | 4 |
Solubility: LogS | -3.544 | nHRing | 2 |
Solubility: LogP | 0.007 | No. of Aliphatic Rings | 1 |
Acid Count | 1 | No. of Aromatic Rings | 3 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 54 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 33 | No. of Aromatic Carbocycles | 2 |
nHetero | 12 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 21 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 21 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 16 |
No. of Oxygen atom | 11 | No. of Arom Bond | 17 |
nHA | 10 | APOL | 60.0747 |
nHD | 8 | BPOL | 26.2753 |
QED | 0.203 |
Synth | 4.25 |
Natural Product Likeliness | 2.115 |
NR-PPAR-gamma | 0.898 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.003 |
Pgp-sub | 0.746 |
HIA | 0.823 |
CACO-2 | -6.303 |
MDCK | 0.00000992 |
BBB | 0.099 |
PPB | 0.872847 |
VDSS | 0.883 |
FU | 0.144906 |
CYP1A2-inh | 0.104 |
CYP1A2-sub | 0.041 |
CYP2c19-inh | 0.011 |
CYP2c19-sub | 0.053 |
CYP2c9-inh | 0.002 |
CYP2c9-sub | 0.179 |
CYP2d6-inh | 0.023 |
CYP2d6-sub | 0.203 |
CYP3a4-inh | 0.013 |
CYP3a4-sub | 0.009 |
CL | 9 |
T12 | 0.864 |
hERG | 0.012 |
Ames | 0.76 |
ROA | 0.079 |
SkinSen | 0.211 |
Carcinogencity | 0.094 |
EI | 0.095 |
Respiratory | 0.035 |
NR-Aromatase | 0.931 |
Antiviral | Yes |
Prediction | 0.842159 |