Chemoinformaics analysis of Chrysin
Molecular Weight | 254.241 | nRot | 1 |
Heavy Atom Molecular Weight | 244.161 | nRig | 18 |
Exact Molecular Weight | 254.058 | nRing | 3 |
Solubility: LogS | -3.506 | nHRing | 1 |
Solubility: LogP | 3.58 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 29 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 19 | No. of Aromatic Carbocycles | 2 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 10 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 15 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 16 |
No. of Oxygen atom | 4 | No. of Arom Bond | 17 |
nHA | 4 | APOL | 34.9259 |
nHD | 2 | BPOL | 12.6361 |
QED | 0.7 |
Synth | 2.096 |
Natural Product Likeliness | 1.226 |
NR-PPAR-gamma | 0.945 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.003 |
Pgp-sub | 0.869 |
HIA | 0.012 |
CACO-2 | -4.874 |
MDCK | 0.0000133 |
BBB | 0.02 |
PPB | 0.980277 |
VDSS | 0.493 |
FU | 0.0277637 |
CYP1A2-inh | 0.989 |
CYP1A2-sub | 0.262 |
CYP2c19-inh | 0.736 |
CYP2c19-sub | 0.06 |
CYP2c9-inh | 0.711 |
CYP2c9-sub | 0.922 |
CYP2d6-inh | 0.868 |
CYP2d6-sub | 0.61 |
CYP3a4-inh | 0.619 |
CYP3a4-sub | 0.117 |
CL | 5.131 |
T12 | 0.787 |
hERG | 0.037 |
Ames | 0.559 |
ROA | 0.088 |
SkinSen | 0.926 |
Carcinogencity | 0.317 |
EI | 0.948 |
Respiratory | 0.513 |
NR-Aromatase | 0.876 |
Antiviral | Yes |
Prediction | 0.710965 |