Chemoinformaics analysis of Nudaurine
Molecular Weight | 327.38 | nRot | 1 |
Heavy Atom Molecular Weight | 306.212 | nRig | 24 |
Exact Molecular Weight | 327.147 | nRing | 5 |
Solubility: LogS | -1.807 | nHRing | 2 |
Solubility: LogP | 1.222 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 45 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 24 | No. of Aromatic Carbocycles | 1 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 21 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 19 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 6 |
No. of Oxygen atom | 4 | No. of Arom Bond | 6 |
nHA | 5 | APOL | 50.0407 |
nHD | 1 | BPOL | 27.9853 |
QED | 0.797 |
Synth | 5.01 |
Natural Product Likeliness | 2.388 |
NR-PPAR-gamma | 0.006 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.016 |
Pgp-sub | 0.827 |
HIA | 0.003 |
CACO-2 | -4.743 |
MDCK | 0.0000188 |
BBB | 0.991 |
PPB | 0.557924 |
VDSS | 2.56 |
FU | 0.546481 |
CYP1A2-inh | 0.784 |
CYP1A2-sub | 0.764 |
CYP2c19-inh | 0.243 |
CYP2c19-sub | 0.915 |
CYP2c9-inh | 0.102 |
CYP2c9-sub | 0.467 |
CYP2d6-inh | 0.929 |
CYP2d6-sub | 0.809 |
CYP3a4-inh | 0.853 |
CYP3a4-sub | 0.913 |
CL | 12.758 |
T12 | 0.332 |
hERG | 0.052 |
Ames | 0.053 |
ROA | 0.909 |
SkinSen | 0.428 |
Carcinogencity | 0.706 |
EI | 0.011 |
Respiratory | 0.981 |
NR-Aromatase | 0.521 |
Antiviral | Yes |
Prediction | 0.698808 |