Chemoinformaics analysis of Chamaechromone
Molecular Weight | 542.496 | nRot | 6 |
Heavy Atom Molecular Weight | 520.32 | nRig | 31 |
Exact Molecular Weight | 542.121 | nRing | 5 |
Solubility: LogS | -4.353 | nHRing | 1 |
Solubility: LogP | 4.582 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 5 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 62 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 40 | No. of Aromatic Carbocycles | 4 |
nHetero | 10 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 30 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 28 |
No. of Oxygen atom | 10 | No. of Arom Bond | 29 |
nHA | 10 | APOL | 72.7894 |
nHD | 7 | BPOL | 25.5426 |
QED | 0.15 |
Synth | 3.624 |
Natural Product Likeliness | 1.02 |
NR-PPAR-gamma | 0.951 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.167 |
Pgp-sub | 0.008 |
HIA | 0.957 |
CACO-2 | -5.855 |
MDCK | 0.00000465 |
BBB | 0.001 |
PPB | 0.965215 |
VDSS | 0.193 |
FU | 0.0324384 |
CYP1A2-inh | 0.802 |
CYP1A2-sub | 0.327 |
CYP2c19-inh | 0.802 |
CYP2c19-sub | 0.039 |
CYP2c9-inh | 0.875 |
CYP2c9-sub | 0.969 |
CYP2d6-inh | 0.315 |
CYP2d6-sub | 0.455 |
CYP3a4-inh | 0.71 |
CYP3a4-sub | 0.12 |
CL | 7.381 |
T12 | 0.586 |
hERG | 0.081 |
Ames | 0.353 |
ROA | 0.451 |
SkinSen | 0.949 |
Carcinogencity | 0.078 |
EI | 0.897 |
Respiratory | 0.028 |
NR-Aromatase | 0.907 |
Antiviral | Yes |
Prediction | 0.669948 |