Chemoinformaics analysis of Cyclododecane
Molecular Weight | 168.324 | nRot | 0 |
Heavy Atom Molecular Weight | 144.132 | nRig | 25 |
Exact Molecular Weight | 168.188 | nRing | 1 |
Solubility: LogS | -4.135 | nHRing | 0 |
Solubility: LogP | 1.066 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 36 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 12 | No. of Aromatic Carbocycles | 0 |
nHetero | 0 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 12 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 0 | No. of Arom Bond | 0 |
nHA | 0 | APOL | 36.043 |
nHD | 0 | BPOL | 24.077 |
QED | 0.292 |
Synth | 3.881 |
Natural Product Likeliness | 1.706 |
NR-PPAR-gamma | 0.953 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.001 |
Pgp-sub | 0.613 |
HIA | 0.508 |
CACO-2 | -6.332 |
MDCK | 0.0000203 |
BBB | 0.045 |
PPB | 0.844263 |
VDSS | 0.702 |
FU | 0.124473 |
CYP1A2-inh | 0.049 |
CYP1A2-sub | 0.053 |
CYP2c19-inh | 0.028 |
CYP2c19-sub | 0.05 |
CYP2c9-inh | 0.017 |
CYP2c9-sub | 0.766 |
CYP2d6-inh | 0.026 |
CYP2d6-sub | 0.166 |
CYP3a4-inh | 0.042 |
CYP3a4-sub | 0.006 |
CL | 1.042 |
T12 | 0.845 |
hERG | 0.012 |
Ames | 0.27 |
ROA | 0.049 |
SkinSen | 0.028 |
Carcinogencity | 0.067 |
EI | 0.008 |
Respiratory | 0.03 |
NR-Aromatase | 0.857 |
Antiviral | No |
Prediction | 0.571786 |