Chemoinformaics analysis of Dukunolide B
Molecular Weight | 498.484 | nRot | 1 |
Heavy Atom Molecular Weight | 472.276 | nRig | 36 |
Exact Molecular Weight | 498.153 | nRing | 8 |
Solubility: LogS | -4.262 | nHRing | 5 |
Solubility: LogP | 1.938 | No. of Aliphatic Rings | 7 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 3 |
Atoms Count | 62 | No. of Aliphatic Hetero Cycles | 4 |
No. of Heavy Atom | 36 | No. of Aromatic Carbocycles | 0 |
nHetero | 10 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 26 | No. of Saturated Hetero Cycles | 3 |
No. of Carbon atom | 26 | No. of Saturated Rings | 5 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 5 |
No. of Oxygen atom | 10 | No. of Arom Bond | 5 |
nHA | 10 | APOL | 68.7766 |
nHD | 2 | BPOL | 37.3674 |
QED | 0.425 |
Synth | 6.564 |
Natural Product Likeliness | 2.205 |
NR-PPAR-gamma | 0.294 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.936 |
Pgp-sub | 0.04 |
HIA | 0.219 |
CACO-2 | -5.369 |
MDCK | 0.0000169 |
BBB | 0.966 |
PPB | 0.845529 |
VDSS | 1.578 |
FU | 0.1645 |
CYP1A2-inh | 0.004 |
CYP1A2-sub | 0.99 |
CYP2c19-inh | 0.062 |
CYP2c19-sub | 0.822 |
CYP2c9-inh | 0.184 |
CYP2c9-sub | 0.008 |
CYP2d6-inh | 0.002 |
CYP2d6-sub | 0.089 |
CYP3a4-inh | 0.573 |
CYP3a4-sub | 0.931 |
CL | 4.542 |
T12 | 0.007 |
hERG | 0.001 |
Ames | 0.819 |
ROA | 0.991 |
SkinSen | 0.522 |
Carcinogencity | 0.953 |
EI | 0.236 |
Respiratory | 0.866 |
NR-Aromatase | 0.921 |
Antiviral | Yes |
Prediction | 0.837737 |