Chemoinformaics analysis of Centaurein
Molecular Weight | 522.459 | nRot | 7 |
Heavy Atom Molecular Weight | 496.251 | nRig | 24 |
Exact Molecular Weight | 522.137 | nRing | 4 |
Solubility: LogS | -3.993 | nHRing | 2 |
Solubility: LogP | 0.923 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 63 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 37 | No. of Aromatic Carbocycles | 2 |
nHetero | 13 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 26 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 24 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 16 |
No. of Oxygen atom | 13 | No. of Arom Bond | 17 |
nHA | 13 | APOL | 67.8426 |
nHD | 6 | BPOL | 37.3674 |
QED | 0.244 |
Synth | 4.066 |
Natural Product Likeliness | 1.898 |
NR-PPAR-gamma | 0.751 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.646 |
Pgp-sub | 0.877 |
HIA | 0.216 |
CACO-2 | -6.027 |
MDCK | 0.0000266 |
BBB | 0.116 |
PPB | 0.752866 |
VDSS | 0.833 |
FU | 0.263221 |
CYP1A2-inh | 0.055 |
CYP1A2-sub | 0.959 |
CYP2c19-inh | 0.015 |
CYP2c19-sub | 0.157 |
CYP2c9-inh | 0.023 |
CYP2c9-sub | 0.318 |
CYP2d6-inh | 0.055 |
CYP2d6-sub | 0.199 |
CYP3a4-inh | 0.099 |
CYP3a4-sub | 0.048 |
CL | 5.327 |
T12 | 0.865 |
hERG | 0.29 |
Ames | 0.679 |
ROA | 0.018 |
SkinSen | 0.102 |
Carcinogencity | 0.026 |
EI | 0.057 |
Respiratory | 0.022 |
NR-Aromatase | 0.781 |
Antiviral | Yes |
Prediction | 0.92296 |