Chemoinformaics analysis of Dukunolide D
Molecular Weight | 468.502 | nRot | 1 |
Heavy Atom Molecular Weight | 440.278 | nRig | 32 |
Exact Molecular Weight | 468.178 | nRing | 6 |
Solubility: LogS | -4.64 | nHRing | 3 |
Solubility: LogP | 2.983 | No. of Aliphatic Rings | 5 |
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 | 2 |
No. of Heavy Atom | 34 | No. of Aromatic Carbocycles | 0 |
nHetero | 8 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 28 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 26 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 5 |
No. of Oxygen atom | 8 | No. of Arom Bond | 5 |
nHA | 8 | APOL | 68.5062 |
nHD | 2 | BPOL | 35.9018 |
QED | 0.603 |
Synth | 5.551 |
Natural Product Likeliness | 2.374 |
NR-PPAR-gamma | 0.6 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.963 |
Pgp-sub | 0.042 |
HIA | 0.069 |
CACO-2 | -5.341 |
MDCK | 0.0000255 |
BBB | 0.935 |
PPB | 0.863329 |
VDSS | 1 |
FU | 0.191044 |
CYP1A2-inh | 0.006 |
CYP1A2-sub | 0.156 |
CYP2c19-inh | 0.124 |
CYP2c19-sub | 0.644 |
CYP2c9-inh | 0.067 |
CYP2c9-sub | 0.03 |
CYP2d6-inh | 0.003 |
CYP2d6-sub | 0.104 |
CYP3a4-inh | 0.791 |
CYP3a4-sub | 0.803 |
CL | 7.945 |
T12 | 0.039 |
hERG | 0.008 |
Ames | 0.017 |
ROA | 0.993 |
SkinSen | 0.039 |
Carcinogencity | 0.932 |
EI | 0.016 |
Respiratory | 0.989 |
NR-Aromatase | 0.861 |
Antiviral | Yes |
Prediction | 0.8166 |