Chemoinformaics analysis of Calycopterone
Molecular Weight | 614.647 | nRot | 7 |
Heavy Atom Molecular Weight | 580.375 | nRig | 38 |
Exact Molecular Weight | 614.215 | nRing | 7 |
Solubility: LogS | -4.402 | nHRing | 3 |
Solubility: LogP | 4.558 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 79 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 45 | No. of Aromatic Carbocycles | 3 |
nHetero | 10 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 34 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 35 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 18 |
No. of Oxygen atom | 10 | No. of Arom Bond | 18 |
nHA | 10 | APOL | 89.141 |
nHD | 1 | BPOL | 48.865 |
QED | 0.339 |
Synth | 5.605 |
Natural Product Likeliness | 1.859 |
NR-PPAR-gamma | 0.236 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 1 |
Pgp-sub | 0.001 |
HIA | 0.011 |
CACO-2 | -4.822 |
MDCK | 0.000019 |
BBB | 0.158 |
PPB | 0.959722 |
VDSS | 0.336 |
FU | 0.02013 |
CYP1A2-inh | 0.029 |
CYP1A2-sub | 0.943 |
CYP2c19-inh | 0.752 |
CYP2c19-sub | 0.931 |
CYP2c9-inh | 0.925 |
CYP2c9-sub | 0.185 |
CYP2d6-inh | 0.391 |
CYP2d6-sub | 0.444 |
CYP3a4-inh | 0.954 |
CYP3a4-sub | 0.93 |
CL | 4.518 |
T12 | 0.015 |
hERG | 0.182 |
Ames | 0.344 |
ROA | 0.964 |
SkinSen | 0.911 |
Carcinogencity | 0.024 |
EI | 0.035 |
Respiratory | 0.821 |
NR-Aromatase | 0.934 |
Antiviral | Yes |
Prediction | 0.911555 |