Chemoinformaics analysis of Cyclododecanol
Molecular Weight | 184.323 | nRot | 0 |
Heavy Atom Molecular Weight | 160.131 | nRig | 6 |
Exact Molecular Weight | 184.183 | nRing | 1 |
Solubility: LogS | -1.453 | nHRing | 0 |
Solubility: LogP | 1.865 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 37 | 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 | 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 | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 36.845 |
nHD | 1 | BPOL | 24.077 |
QED | 0.557 |
Synth | 4.325 |
Natural Product Likeliness | 1.535 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0 |
HIA | 0.018 |
CACO-2 | -4.357 |
MDCK | 0.0000468 |
BBB | 0.972 |
PPB | 0.477208 |
VDSS | 1.228 |
FU | 0.621134 |
CYP1A2-inh | 0.394 |
CYP1A2-sub | 0.762 |
CYP2c19-inh | 0.562 |
CYP2c19-sub | 0.862 |
CYP2c9-inh | 0.135 |
CYP2c9-sub | 0.212 |
CYP2d6-inh | 0.056 |
CYP2d6-sub | 0.295 |
CYP3a4-inh | 0.391 |
CYP3a4-sub | 0.255 |
CL | 8.21 |
T12 | 0.699 |
hERG | 0.016 |
Ames | 0.041 |
ROA | 0.878 |
SkinSen | 0.404 |
Carcinogencity | 0.903 |
EI | 0.317 |
Respiratory | 0.674 |
NR-Aromatase | 0.062 |
Antiviral | Yes |
Prediction | 0.580871 |