Chemoinformaics analysis of Uncinatone
Molecular Weight | 326.392 | nRot | 0 |
Heavy Atom Molecular Weight | 304.216 | nRig | 21 |
Exact Molecular Weight | 326.152 | nRing | 4 |
Solubility: LogS | -4.242 | nHRing | 1 |
Solubility: LogP | 4.858 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 46 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 24 | No. of Aromatic Carbocycles | 1 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 20 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 4 | No. of Arom Bond | 6 |
nHA | 4 | APOL | 51.2774 |
nHD | 2 | BPOL | 24.6746 |
QED | 0.542 |
Synth | 4.137 |
Natural Product Likeliness | 2.262 |
NR-PPAR-gamma | 0.973 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.235 |
Pgp-sub | 0.219 |
HIA | 0.022 |
CACO-2 | -4.699 |
MDCK | 0.0000129 |
BBB | 0.016 |
PPB | 0.92115 |
VDSS | 1.292 |
FU | 0.0809365 |
CYP1A2-inh | 0.91 |
CYP1A2-sub | 0.893 |
CYP2c19-inh | 0.718 |
CYP2c19-sub | 0.663 |
CYP2c9-inh | 0.818 |
CYP2c9-sub | 0.77 |
CYP2d6-inh | 0.555 |
CYP2d6-sub | 0.403 |
CYP3a4-inh | 0.446 |
CYP3a4-sub | 0.311 |
CL | 17.902 |
T12 | 0.091 |
hERG | 0.004 |
Ames | 0.087 |
ROA | 0.568 |
SkinSen | 0.699 |
Carcinogencity | 0.513 |
EI | 0.161 |
Respiratory | 0.811 |
NR-Aromatase | 0.865 |
Antiviral | Yes |
Prediction | 0.606647 |