Chemoinformaics analysis of Cymbodiacetal
Molecular Weight | 334.456 | nRot | 2 |
Heavy Atom Molecular Weight | 304.216 | nRig | 21 |
Exact Molecular Weight | 334.214 | nRing | 5 |
Solubility: LogS | -3.874 | nHRing | 3 |
Solubility: LogP | 2.91 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 54 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 24 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 30 | No. of Saturated Hetero Cycles | 3 |
No. of Carbon atom | 20 | No. of Saturated Rings | 5 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 4 | No. of Arom Bond | 0 |
nHA | 4 | APOL | 56.6118 |
nHD | 2 | BPOL | 33.5682 |
QED | 0.76 |
Synth | 6.596 |
Natural Product Likeliness | 1.316 |
NR-PPAR-gamma | 0.616 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.003 |
Pgp-sub | 0.727 |
HIA | 0.553 |
CACO-2 | -5.069 |
MDCK | 0.000023 |
BBB | 0.162 |
PPB | 0.7804 |
VDSS | 1.263 |
FU | 0.0351 |
CYP1A2-inh | 0.016 |
CYP1A2-sub | 0.979 |
CYP2c19-inh | 0.303 |
CYP2c19-sub | 0.892 |
CYP2c9-inh | 0.257 |
CYP2c9-sub | 0.067 |
CYP2d6-inh | 0.005 |
CYP2d6-sub | 0.86 |
CYP3a4-inh | 0.626 |
CYP3a4-sub | 0.926 |
CL | 10.359 |
T12 | 0.448 |
hERG | 0.05 |
Ames | 0.192 |
ROA | 0.018 |
SkinSen | 0.871 |
Carcinogencity | 0.75 |
EI | 0.723 |
Respiratory | 0.867 |
NR-Aromatase | 0.93 |
Antiviral | Yes |
Prediction | 0.725648 |