Chemoinformaics analysis of KANZONOL-R
Molecular Weight | 370.445 | nRot | 5 |
Heavy Atom Molecular Weight | 344.237 | nRig | 18 |
Exact Molecular Weight | 370.178 | nRing | 3 |
Solubility: LogS | -4.558 | nHRing | 1 |
Solubility: LogP | 5.265 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 53 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 27 | No. of Aromatic Carbocycles | 2 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 26 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 22 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 5 | No. of Arom Bond | 12 |
nHA | 5 | APOL | 58.0866 |
nHD | 2 | BPOL | 31.2914 |
QED | 0.766 |
Synth | 3.314 |
Natural Product Likeliness | 2.053 |
NR-PPAR-gamma | 0.856 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.255 |
Pgp-sub | 0.109 |
HIA | 0.017 |
CACO-2 | -4.785 |
MDCK | 0.0000139 |
BBB | 0.014 |
PPB | 0.971995 |
VDSS | 2.851 |
FU | 0.0379374 |
CYP1A2-inh | 0.691 |
CYP1A2-sub | 0.963 |
CYP2c19-inh | 0.845 |
CYP2c19-sub | 0.789 |
CYP2c9-inh | 0.577 |
CYP2c9-sub | 0.956 |
CYP2d6-inh | 0.719 |
CYP2d6-sub | 0.926 |
CYP3a4-inh | 0.59 |
CYP3a4-sub | 0.585 |
CL | 13.648 |
T12 | 0.414 |
hERG | 0.058 |
Ames | 0.047 |
ROA | 0.234 |
SkinSen | 0.931 |
Carcinogencity | 0.148 |
EI | 0.165 |
Respiratory | 0.776 |
NR-Aromatase | 0.794 |
Antiviral | No |
Prediction | 0.611034 |