Chemoinformaics analysis of Dukunolide A
Molecular Weight | 482.485 | nRot | 1 |
Heavy Atom Molecular Weight | 456.277 | nRig | 34 |
Exact Molecular Weight | 482.158 | nRing | 7 |
Solubility: LogS | -4.26 | nHRing | 4 |
Solubility: LogP | 2.718 | No. of Aliphatic Rings | 6 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 3 |
Atoms Count | 61 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 35 | No. of Aromatic Carbocycles | 0 |
nHetero | 9 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 26 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 26 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 5 |
No. of Oxygen atom | 9 | No. of Arom Bond | 5 |
nHA | 9 | APOL | 67.9746 |
nHD | 2 | BPOL | 35.6314 |
QED | 0.453 |
Synth | 6.196 |
Natural Product Likeliness | 2.182 |
NR-PPAR-gamma | 0.643 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.961 |
Pgp-sub | 0.185 |
HIA | 0.051 |
CACO-2 | -5.401 |
MDCK | 0.0000196 |
BBB | 0.841 |
PPB | 0.848261 |
VDSS | 1.478 |
FU | 0.206093 |
CYP1A2-inh | 0.009 |
CYP1A2-sub | 0.662 |
CYP2c19-inh | 0.053 |
CYP2c19-sub | 0.723 |
CYP2c9-inh | 0.059 |
CYP2c9-sub | 0.011 |
CYP2d6-inh | 0.002 |
CYP2d6-sub | 0.102 |
CYP3a4-inh | 0.392 |
CYP3a4-sub | 0.883 |
CL | 5.433 |
T12 | 0.014 |
hERG | 0.003 |
Ames | 0.283 |
ROA | 0.995 |
SkinSen | 0.248 |
Carcinogencity | 0.932 |
EI | 0.035 |
Respiratory | 0.974 |
NR-Aromatase | 0.925 |
Antiviral | Yes |
Prediction | 0.829099 |