Chemoinformaics analysis of Cunninghamic acid A
Molecular Weight | 600.884 | nRot | 7 |
Heavy Atom Molecular Weight | 544.436 | nRig | 35 |
Exact Molecular Weight | 600.418 | nRing | 5 |
Solubility: LogS | -4.56 | nHRing | 0 |
Solubility: LogP | 7.076 | No. of Aliphatic Rings | 5 |
Acid Count | 2 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 100 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 44 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 56 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 40 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 4 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 107.348 |
nHD | 2 | BPOL | 57.9156 |
QED | 0.285 |
Synth | 5.72 |
Natural Product Likeliness | 1.692 |
NR-PPAR-gamma | 0.961 |
Lipinski | Rejected |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0 |
HIA | 0.054 |
CACO-2 | -5.556 |
MDCK | 0.00000907 |
BBB | 0.014 |
PPB | 0.912447 |
VDSS | 0.558 |
FU | 0.0148246 |
CYP1A2-inh | 0.004 |
CYP1A2-sub | 0.433 |
CYP2c19-inh | 0.024 |
CYP2c19-sub | 0.686 |
CYP2c9-inh | 0.129 |
CYP2c9-sub | 0.49 |
CYP2d6-inh | 0.075 |
CYP2d6-sub | 0.415 |
CYP3a4-inh | 0.637 |
CYP3a4-sub | 0.212 |
CL | -0.044 |
T12 | 0.02 |
hERG | 0.001 |
Ames | 0.012 |
ROA | 0.663 |
SkinSen | 0.022 |
Carcinogencity | 0.063 |
EI | 0.261 |
Respiratory | 0.95 |
NR-Aromatase | 0.784 |
Antiviral | Yes |
Prediction | 0.727988 |