Chemoinformaics analysis of 2,6,10-Trimethyldodecane
Molecular Weight | 212.421 | nRot | 9 |
Heavy Atom Molecular Weight | 180.165 | nRig | 2 |
Exact Molecular Weight | 212.25 | nRing | 0 |
Solubility: LogS | -6.046 | nHRing | 0 |
Solubility: LogP | 7.93 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 47 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 15 | No. of Aromatic Carbocycles | 0 |
nHetero | 0 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 32 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 15 | 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 | 46.3874 |
nHD | 0 | BPOL | 32.1026 |
QED | 0.234 |
Synth | 2.063 |
Natural Product Likeliness | 0.79 |
NR-PPAR-gamma | 0.982 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0 |
HIA | 0.007 |
CACO-2 | -4.995 |
MDCK | 0.0000209 |
BBB | 0.049 |
PPB | 0.989945 |
VDSS | 0.89 |
FU | 0.0112556 |
CYP1A2-inh | 0.298 |
CYP1A2-sub | 0.175 |
CYP2c19-inh | 0.26 |
CYP2c19-sub | 0.062 |
CYP2c9-inh | 0.164 |
CYP2c9-sub | 0.992 |
CYP2d6-inh | 0.009 |
CYP2d6-sub | 0.056 |
CYP3a4-inh | 0.073 |
CYP3a4-sub | 0.013 |
CL | 2.546 |
T12 | 0.411 |
hERG | 0.054 |
Ames | 0.004 |
ROA | 0.013 |
SkinSen | 0.956 |
Carcinogencity | 0.071 |
EI | 0.958 |
Respiratory | 0.701 |
NR-Aromatase | 0.18 |
Antiviral | Yes |
Prediction | 0.733519 |