Chemoinformaics analysis of Uralenin
Molecular Weight | 354.358 | nRot | 3 |
Heavy Atom Molecular Weight | 336.214 | nRig | 19 |
Exact Molecular Weight | 354.11 | nRing | 3 |
Solubility: LogS | -3.36 | nHRing | 1 |
Solubility: LogP | 4.543 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 44 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 26 | No. of Aromatic Carbocycles | 2 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 18 | 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 | 16 |
No. of Oxygen atom | 6 | No. of Arom Bond | 17 |
nHA | 6 | APOL | 50.2143 |
nHD | 4 | BPOL | 20.6617 |
QED | 0.421 |
Synth | 2.836 |
Natural Product Likeliness | 2.03 |
NR-PPAR-gamma | 0.975 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.015 |
Pgp-sub | 0.961 |
HIA | 0.029 |
CACO-2 | -5.072 |
MDCK | 0.0000117 |
BBB | 0.004 |
PPB | 0.943315 |
VDSS | 0.698 |
FU | 0.0628236 |
CYP1A2-inh | 0.962 |
CYP1A2-sub | 0.177 |
CYP2c19-inh | 0.536 |
CYP2c19-sub | 0.051 |
CYP2c9-inh | 0.763 |
CYP2c9-sub | 0.721 |
CYP2d6-inh | 0.809 |
CYP2d6-sub | 0.284 |
CYP3a4-inh | 0.407 |
CYP3a4-sub | 0.083 |
CL | 8.046 |
T12 | 0.871 |
hERG | 0.033 |
Ames | 0.317 |
ROA | 0.065 |
SkinSen | 0.953 |
Carcinogencity | 0.062 |
EI | 0.913 |
Respiratory | 0.27 |
NR-Aromatase | 0.913 |
Antiviral | Yes |
Prediction | 0.881096 |