Chemoinformaics analysis of 3,7-dimethylnonane
Molecular Weight | 156.313 | nRot | 6 |
Heavy Atom Molecular Weight | 132.121 | nRig | 0 |
Exact Molecular Weight | 156.188 | nRing | 0 |
Solubility: LogS | -5.449 | nHRing | 0 |
Solubility: LogP | 5.538 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 35 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 11 | No. of Aromatic Carbocycles | 0 |
nHetero | 0 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 11 | 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 | 34.373 |
nHD | 0 | BPOL | 24.077 |
QED | 0.539 |
Synth | 2.814 |
Natural Product Likeliness | 0.774 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.003 |
Pgp-sub | 0.001 |
HIA | 0.003 |
CACO-2 | -4.362 |
MDCK | 0.0000113 |
BBB | 0.672 |
PPB | 0.963907 |
VDSS | 2.59 |
FU | 0.0262915 |
CYP1A2-inh | 0.942 |
CYP1A2-sub | 0.63 |
CYP2c19-inh | 0.494 |
CYP2c19-sub | 0.806 |
CYP2c9-inh | 0.677 |
CYP2c9-sub | 0.634 |
CYP2d6-inh | 0.132 |
CYP2d6-sub | 0.071 |
CYP3a4-inh | 0.099 |
CYP3a4-sub | 0.183 |
CL | 8.325 |
T12 | 0.156 |
hERG | 0.025 |
Ames | 0.006 |
ROA | 0.037 |
SkinSen | 0.683 |
Carcinogencity | 0.058 |
EI | 0.979 |
Respiratory | 0.408 |
NR-Aromatase | 0.004 |
Antiviral | No |
Prediction | 0.725294 |