Chemoinformaics analysis of 1,4-Cyclooctadiene
Molecular Weight | 108.184 | nRot | 0 |
Heavy Atom Molecular Weight | 96.088 | nRig | 8 |
Exact Molecular Weight | 108.094 | nRing | 1 |
Solubility: LogS | -2.763 | nHRing | 0 |
Solubility: LogP | 1.088 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 20 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 8 | No. of Aromatic Carbocycles | 0 |
nHetero | 0 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 12 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 8 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 0 | No. of Arom Bond | 0 |
nHA | 0 | APOL | 21.3615 |
nHD | 0 | BPOL | 12.0385 |
QED | 0.418 |
Synth | 3.077 |
Natural Product Likeliness | 1.374 |
NR-PPAR-gamma | 0.371 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0 |
HIA | 0.017 |
CACO-2 | -4.847 |
MDCK | 0.0000475 |
BBB | 0.889 |
PPB | 0.899682 |
VDSS | 1.998 |
FU | 0.0560637 |
CYP1A2-inh | 0.827 |
CYP1A2-sub | 0.929 |
CYP2c19-inh | 0.37 |
CYP2c19-sub | 0.684 |
CYP2c9-inh | 0.075 |
CYP2c9-sub | 0.901 |
CYP2d6-inh | 0.28 |
CYP2d6-sub | 0.929 |
CYP3a4-inh | 0.043 |
CYP3a4-sub | 0.185 |
CL | 6.213 |
T12 | 0.908 |
hERG | 0.035 |
Ames | 0.848 |
ROA | 0.03 |
SkinSen | 0.95 |
Carcinogencity | 0.854 |
EI | 0.987 |
Respiratory | 0.778 |
NR-Aromatase | 0.01 |
Antiviral | No |
Prediction | 0.935999 |