Chemoinformaics analysis of Cyclotetradecane
Molecular Weight | 196.378 | nRot | 0 |
Heavy Atom Molecular Weight | 168.154 | nRig | 14 |
Exact Molecular Weight | 196.219 | nRing | 1 |
Solubility: LogS | -6.844 | nHRing | 0 |
Solubility: LogP | 7.412 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 42 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 14 | No. of Aromatic Carbocycles | 0 |
nHetero | 0 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 28 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 14 | 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 | 42.0502 |
nHD | 0 | BPOL | 28.0898 |
QED | 0.482 |
Synth | 1 |
Natural Product Likeliness | -0.017 |
NR-PPAR-gamma | 0.202 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0 |
HIA | 0.003 |
CACO-2 | -4.873 |
MDCK | 0.0000134 |
BBB | 0.228 |
PPB | 0.977767 |
VDSS | 3.56 |
FU | 0.0146407 |
CYP1A2-inh | 0.406 |
CYP1A2-sub | 0.19 |
CYP2c19-inh | 0.407 |
CYP2c19-sub | 0.062 |
CYP2c9-inh | 0.108 |
CYP2c9-sub | 0.947 |
CYP2d6-inh | 0.169 |
CYP2d6-sub | 0.09 |
CYP3a4-inh | 0.157 |
CYP3a4-sub | 0.046 |
CL | 3.922 |
T12 | 0.086 |
hERG | 0.215 |
Ames | 0.026 |
ROA | 0.038 |
SkinSen | 0.96 |
Carcinogencity | 0.059 |
EI | 0.96 |
Respiratory | 0.825 |
NR-Aromatase | 0.066 |
Antiviral | Yes |
Prediction | 0.761796 |