Chemoinformaics analysis of 2,2-Dimethyltetradecane
Molecular Weight | 226.448 | nRot | 10 |
Heavy Atom Molecular Weight | 192.176 | nRig | 0 |
Exact Molecular Weight | 226.266 | nRing | 0 |
Solubility: LogS | -7.076 | nHRing | 0 |
Solubility: LogP | 8.187 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 50 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 16 | No. of Aromatic Carbocycles | 0 |
nHetero | 0 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 34 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 16 | 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 | 49.391 |
nHD | 0 | BPOL | 34.109 |
QED | 0.381 |
Synth | 1.793 |
Natural Product Likeliness | 0.149 |
NR-PPAR-gamma | 0.043 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.004 |
Pgp-sub | 0 |
HIA | 0.003 |
CACO-2 | -4.626 |
MDCK | 0.00000583 |
BBB | 0.27 |
PPB | 0.9913 |
VDSS | 3.89 |
FU | 0.0225 |
CYP1A2-inh | 0.189 |
CYP1A2-sub | 0.291 |
CYP2c19-inh | 0.492 |
CYP2c19-sub | 0.346 |
CYP2c9-inh | 0.132 |
CYP2c9-sub | 0.966 |
CYP2d6-inh | 0.09 |
CYP2d6-sub | 0.096 |
CYP3a4-inh | 0.291 |
CYP3a4-sub | 0.09 |
CL | 4.513 |
T12 | 0.084 |
hERG | 0.153 |
Ames | 0.007 |
ROA | 0.04 |
SkinSen | 0.935 |
Carcinogencity | 0.031 |
EI | 0.934 |
Respiratory | 0.54 |
NR-Aromatase | 0.014 |
Antiviral | Yes |
Prediction | 0.603749 |