Chemoinformaics analysis of Demethoxykanugin
Molecular Weight | 326.304 | nRot | 3 |
Heavy Atom Molecular Weight | 312.192 | nRig | 22 |
Exact Molecular Weight | 326.079 | nRing | 4 |
Solubility: LogS | -5.273 | nHRing | 2 |
Solubility: LogP | 3.673 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 38 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 24 | No. of Aromatic Carbocycles | 2 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 14 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 18 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 16 |
No. of Oxygen atom | 6 | No. of Arom Bond | 17 |
nHA | 6 | APOL | 44.2071 |
nHD | 0 | BPOL | 23.5929 |
QED | 0.736 |
Synth | 2.195 |
Natural Product Likeliness | 0.524 |
NR-PPAR-gamma | 0.006 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.999 |
Pgp-sub | 0 |
HIA | 0.002 |
CACO-2 | -4.713 |
MDCK | 0.000056 |
BBB | 0.054 |
PPB | 0.919821 |
VDSS | 0.766 |
FU | 0.0737596 |
CYP1A2-inh | 0.973 |
CYP1A2-sub | 0.806 |
CYP2c19-inh | 0.962 |
CYP2c19-sub | 0.176 |
CYP2c9-inh | 0.836 |
CYP2c9-sub | 0.933 |
CYP2d6-inh | 0.923 |
CYP2d6-sub | 0.936 |
CYP3a4-inh | 0.957 |
CYP3a4-sub | 0.24 |
CL | 8.455 |
T12 | 0.235 |
hERG | 0.058 |
Ames | 0.597 |
ROA | 0.036 |
SkinSen | 0.087 |
Carcinogencity | 0.928 |
EI | 0.142 |
Respiratory | 0.32 |
NR-Aromatase | 0.764 |
Antiviral | Yes |
Prediction | 0.845037 |