Chemoinformaics analysis of Cyclododecanone
Molecular Weight | 182.307 | nRot | 0 |
Heavy Atom Molecular Weight | 160.131 | nRig | 8 |
Exact Molecular Weight | 182.167 | nRing | 1 |
Solubility: LogS | -4.294 | nHRing | 0 |
Solubility: LogP | 3.992 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 35 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 13 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 22 | 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 | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 35.5114 |
nHD | 0 | BPOL | 22.9386 |
QED | 0.72 |
Synth | 4.412 |
Natural Product Likeliness | 2.666 |
NR-PPAR-gamma | 0.002 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.001 |
Pgp-sub | 0.001 |
HIA | 0.005 |
CACO-2 | -4.364 |
MDCK | 0.000018 |
BBB | 0.986 |
PPB | 0.870411 |
VDSS | 1.404 |
FU | 0.107869 |
CYP1A2-inh | 0.085 |
CYP1A2-sub | 0.603 |
CYP2c19-inh | 0.052 |
CYP2c19-sub | 0.937 |
CYP2c9-inh | 0.099 |
CYP2c9-sub | 0.417 |
CYP2d6-inh | 0.02 |
CYP2d6-sub | 0.611 |
CYP3a4-inh | 0.546 |
CYP3a4-sub | 0.48 |
CL | 7.652 |
T12 | 0.069 |
hERG | 0.021 |
Ames | 0.012 |
ROA | 0.077 |
SkinSen | 0.042 |
Carcinogencity | 0.038 |
EI | 0.145 |
Respiratory | 0.319 |
NR-Aromatase | 0.005 |
Antiviral | Yes |
Prediction | 0.51522 |