Chemoinformaics analysis of 2,6,10-trimethyltetradecane
Molecular Weight | 240.475 | nRot | 11 |
Heavy Atom Molecular Weight | 204.187 | nRig | 0 |
Exact Molecular Weight | 240.282 | nRing | 0 |
Solubility: LogS | -7.07 | nHRing | 0 |
Solubility: LogP | 7.898 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 53 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 17 | No. of Aromatic Carbocycles | 0 |
nHetero | 0 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 36 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 17 | 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 | 52.3945 |
nHD | 0 | BPOL | 36.1155 |
QED | 0.389 |
Synth | 2.842 |
Natural Product Likeliness | 0.58 |
NR-PPAR-gamma | 0.006 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.036 |
Pgp-sub | 0.001 |
HIA | 0.002 |
CACO-2 | -4.463 |
MDCK | 0.00000837 |
BBB | 0.36 |
PPB | 0.98309 |
VDSS | 2.883 |
FU | 0.0227934 |
CYP1A2-inh | 0.332 |
CYP1A2-sub | 0.195 |
CYP2c19-inh | 0.375 |
CYP2c19-sub | 0.643 |
CYP2c9-inh | 0.353 |
CYP2c9-sub | 0.943 |
CYP2d6-inh | 0.073 |
CYP2d6-sub | 0.033 |
CYP3a4-inh | 0.169 |
CYP3a4-sub | 0.112 |
CL | 6.487 |
T12 | 0.046 |
hERG | 0.047 |
Ames | 0.004 |
ROA | 0.018 |
SkinSen | 0.932 |
Carcinogencity | 0.038 |
EI | 0.949 |
Respiratory | 0.209 |
NR-Aromatase | 0.005 |
Antiviral | Yes |
Prediction | 0.659526 |