Chemoinformaics analysis of Wedelolactone
Molecular Weight | 314.249 | nRot | 1 |
Heavy Atom Molecular Weight | 304.169 | nRig | 21 |
Exact Molecular Weight | 314.043 | nRing | 4 |
Solubility: LogS | -4.143 | nHRing | 2 |
Solubility: LogP | 3.194 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 4 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 33 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 23 | No. of Aromatic Carbocycles | 2 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 2 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 10 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 16 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 17 |
No. of Oxygen atom | 7 | No. of Arom Bond | 20 |
nHA | 7 | APOL | 39.0019 |
nHD | 3 | BPOL | 16.1081 |
QED | 0.365 |
Synth | 2.703 |
Natural Product Likeliness | 1.258 |
NR-PPAR-gamma | 0.964 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.009 |
Pgp-sub | 0.868 |
HIA | 0.154 |
CACO-2 | -5.096 |
MDCK | 0.0000115 |
BBB | 0.006 |
PPB | 0.874343 |
VDSS | 0.739 |
FU | 0.182684 |
CYP1A2-inh | 0.981 |
CYP1A2-sub | 0.862 |
CYP2c19-inh | 0.076 |
CYP2c19-sub | 0.057 |
CYP2c9-inh | 0.615 |
CYP2c9-sub | 0.908 |
CYP2d6-inh | 0.282 |
CYP2d6-sub | 0.64 |
CYP3a4-inh | 0.179 |
CYP3a4-sub | 0.079 |
CL | 8.454 |
T12 | 0.819 |
hERG | 0.006 |
Ames | 0.432 |
ROA | 0.056 |
SkinSen | 0.914 |
Carcinogencity | 0.032 |
EI | 0.939 |
Respiratory | 0.119 |
NR-Aromatase | 0.838 |
Antiviral | Yes |
Prediction | 0.676891 |