Chemoinformaics analysis of 2,5-Dimethyldodecane
Molecular Weight | 198.394 | nRot | 9 |
Heavy Atom Molecular Weight | 168.154 | nRig | 0 |
Exact Molecular Weight | 198.235 | nRing | 0 |
Solubility: LogS | -6.762 | nHRing | 0 |
Solubility: LogP | 6.985 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 44 | 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 | 0 |
No. of Hydrogen atom | 30 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 14 | 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 | 43.3838 |
nHD | 0 | BPOL | 30.0962 |
QED | 0.434 |
Synth | 2.329 |
Natural Product Likeliness | 1.026 |
NR-PPAR-gamma | 0.006 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.015 |
Pgp-sub | 0.001 |
HIA | 0.002 |
CACO-2 | -4.407 |
MDCK | 0.00000998 |
BBB | 0.341 |
PPB | 0.978359 |
VDSS | 2.967 |
FU | 0.0229773 |
CYP1A2-inh | 0.494 |
CYP1A2-sub | 0.217 |
CYP2c19-inh | 0.472 |
CYP2c19-sub | 0.728 |
CYP2c9-inh | 0.402 |
CYP2c9-sub | 0.954 |
CYP2d6-inh | 0.039 |
CYP2d6-sub | 0.043 |
CYP3a4-inh | 0.138 |
CYP3a4-sub | 0.115 |
CL | 6.184 |
T12 | 0.087 |
hERG | 0.056 |
Ames | 0.005 |
ROA | 0.03 |
SkinSen | 0.901 |
Carcinogencity | 0.043 |
EI | 0.967 |
Respiratory | 0.291 |
NR-Aromatase | 0.006 |
Antiviral | Yes |
Prediction | 0.735477 |