Chemoinformaics analysis of YUNNACORANARIN-D
Molecular Weight | 314.425 | nRot | 3 |
Heavy Atom Molecular Weight | 288.217 | nRig | 19 |
Exact Molecular Weight | 314.188 | nRing | 3 |
Solubility: LogS | -4.623 | nHRing | 1 |
Solubility: LogP | 3.505 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 49 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 23 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 26 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 20 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 5 |
No. of Oxygen atom | 3 | No. of Arom Bond | 5 |
nHA | 3 | APOL | 53.1426 |
nHD | 1 | BPOL | 28.6874 |
QED | 0.615 |
Synth | 4.583 |
Natural Product Likeliness | 1.998 |
NR-PPAR-gamma | 0.966 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.475 |
Pgp-sub | 0 |
HIA | 0.009 |
CACO-2 | -4.624 |
MDCK | 0.0000205 |
BBB | 0.441 |
PPB | 0.684097 |
VDSS | 1.518 |
FU | 0.257819 |
CYP1A2-inh | 0.034 |
CYP1A2-sub | 0.328 |
CYP2c19-inh | 0.491 |
CYP2c19-sub | 0.33 |
CYP2c9-inh | 0.733 |
CYP2c9-sub | 0.322 |
CYP2d6-inh | 0.137 |
CYP2d6-sub | 0.521 |
CYP3a4-inh | 0.81 |
CYP3a4-sub | 0.334 |
CL | 14.959 |
T12 | 0.161 |
hERG | 0.004 |
Ames | 0.025 |
ROA | 0.956 |
SkinSen | 0.152 |
Carcinogencity | 0.927 |
EI | 0.098 |
Respiratory | 0.98 |
NR-Aromatase | 0.868 |
Antiviral | No |
Prediction | 0.786403 |