Chemoinformaics analysis of 3,8-Dimethylundecane
Molecular Weight | 184.367 | nRot | 8 |
Heavy Atom Molecular Weight | 156.143 | nRig | 1 |
Exact Molecular Weight | 184.219 | nRing | 0 |
Solubility: LogS | -6.319 | nHRing | 0 |
Solubility: LogP | 6.638 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 41 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 13 | No. of Aromatic Carbocycles | 0 |
nHetero | 0 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 28 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 13 | 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 | 40.3802 |
nHD | 0 | BPOL | 28.0898 |
QED | 0.356 |
Synth | 2.025 |
Natural Product Likeliness | -0.055 |
NR-PPAR-gamma | 0.088 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.501 |
Pgp-sub | 0 |
HIA | 0.001 |
CACO-2 | -4.777 |
MDCK | 0.0000145 |
BBB | 0.232 |
PPB | 0.975406 |
VDSS | 2.254 |
FU | 0.0145965 |
CYP1A2-inh | 0.583 |
CYP1A2-sub | 0.203 |
CYP2c19-inh | 0.65 |
CYP2c19-sub | 0.065 |
CYP2c9-inh | 0.296 |
CYP2c9-sub | 0.861 |
CYP2d6-inh | 0.093 |
CYP2d6-sub | 0.083 |
CYP3a4-inh | 0.323 |
CYP3a4-sub | 0.075 |
CL | 3.953 |
T12 | 0.048 |
hERG | 0.276 |
Ames | 0.007 |
ROA | 0.031 |
SkinSen | 0.696 |
Carcinogencity | 0.3 |
EI | 0.981 |
Respiratory | 0.96 |
NR-Aromatase | 0.074 |
Antiviral | Yes |
Prediction | 0.571356 |