Chemoinformaics analysis of Kushenol C
Molecular Weight | 438.476 | nRot | 6 |
Heavy Atom Molecular Weight | 412.268 | nRig | 20 |
Exact Molecular Weight | 438.168 | nRing | 3 |
Solubility: LogS | -3.359 | nHRing | 1 |
Solubility: LogP | 5.673 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 58 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 32 | No. of Aromatic Carbocycles | 2 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 26 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 25 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 16 |
No. of Oxygen atom | 7 | No. of Arom Bond | 17 |
nHA | 7 | APOL | 64.7006 |
nHD | 5 | BPOL | 28.6874 |
QED | 0.339 |
Synth | 3.719 |
Natural Product Likeliness | 2.329 |
NR-PPAR-gamma | 0.961 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.252 |
Pgp-sub | 0.566 |
HIA | 0.035 |
CACO-2 | -5.079 |
MDCK | 0.0000104 |
BBB | 0.004 |
PPB | 0.972738 |
VDSS | 0.526 |
FU | 0.0265987 |
CYP1A2-inh | 0.858 |
CYP1A2-sub | 0.177 |
CYP2c19-inh | 0.566 |
CYP2c19-sub | 0.047 |
CYP2c9-inh | 0.82 |
CYP2c9-sub | 0.803 |
CYP2d6-inh | 0.636 |
CYP2d6-sub | 0.22 |
CYP3a4-inh | 0.218 |
CYP3a4-sub | 0.083 |
CL | 6.721 |
T12 | 0.679 |
hERG | 0.006 |
Ames | 0.663 |
ROA | 0.357 |
SkinSen | 0.734 |
Carcinogencity | 0.123 |
EI | 0.909 |
Respiratory | 0.107 |
NR-Aromatase | 0.881 |
Antiviral | Yes |
Prediction | 0.913903 |