Chemoinformaics analysis of Chlorogenone
Molecular Weight | 428.613 | nRot | 0 |
Heavy Atom Molecular Weight | 388.293 | nRig | 32 |
Exact Molecular Weight | 428.293 | nRing | 6 |
Solubility: LogS | -4.212 | nHRing | 2 |
Solubility: LogP | 3.974 | No. of Aliphatic Rings | 6 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 71 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 31 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 40 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 27 | No. of Saturated Rings | 6 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 4 | No. of Arom Bond | 0 |
nHA | 4 | APOL | 74.9697 |
nHD | 0 | BPOL | 45.3363 |
QED | 0.533 |
Synth | 5.355 |
Natural Product Likeliness | 3.118 |
NR-PPAR-gamma | 0.074 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.979 |
Pgp-sub | 0 |
HIA | 0.005 |
CACO-2 | -5.001 |
MDCK | 0.0000458 |
BBB | 0.985 |
PPB | 0.900277 |
VDSS | 1.54 |
FU | 0.0190284 |
CYP1A2-inh | 0.012 |
CYP1A2-sub | 0.474 |
CYP2c19-inh | 0.044 |
CYP2c19-sub | 0.924 |
CYP2c9-inh | 0.143 |
CYP2c9-sub | 0.113 |
CYP2d6-inh | 0.001 |
CYP2d6-sub | 0.849 |
CYP3a4-inh | 0.088 |
CYP3a4-sub | 0.367 |
CL | 26.585 |
T12 | 0.124 |
hERG | 0.041 |
Ames | 0.025 |
ROA | 0.789 |
SkinSen | 0.05 |
Carcinogencity | 0.061 |
EI | 0.008 |
Respiratory | 0.355 |
NR-Aromatase | 0.452 |
Antiviral | Yes |
Prediction | 0.758566 |