Chemoinformaics analysis of 1,7-Dimethylnaphthalene
Molecular Weight | 156.228 | nRot | 0 |
Heavy Atom Molecular Weight | 144.132 | nRig | 11 |
Exact Molecular Weight | 156.094 | nRing | 2 |
Solubility: LogS | -4.957 | nHRing | 0 |
Solubility: LogP | 4.287 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 24 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 12 | No. of Aromatic Carbocycles | 2 |
nHetero | 0 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 12 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 12 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 10 |
No. of Oxygen atom | 0 | No. of Arom Bond | 11 |
nHA | 0 | APOL | 28.0415 |
nHD | 0 | BPOL | 12.0385 |
QED | 0.548 |
Synth | 1.474 |
Natural Product Likeliness | -0.583 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.046 |
Pgp-sub | 0.067 |
HIA | 0.003 |
CACO-2 | -4.445 |
MDCK | 0.0000184 |
BBB | 0.786 |
PPB | 0.960679 |
VDSS | 1.016 |
FU | 0.0351518 |
CYP1A2-inh | 0.97 |
CYP1A2-sub | 0.921 |
CYP2c19-inh | 0.837 |
CYP2c19-sub | 0.617 |
CYP2c9-inh | 0.484 |
CYP2c9-sub | 0.816 |
CYP2d6-inh | 0.666 |
CYP2d6-sub | 0.929 |
CYP3a4-inh | 0.303 |
CYP3a4-sub | 0.411 |
CL | 10.057 |
T12 | 0.214 |
hERG | 0.06 |
Ames | 0.684 |
ROA | 0.068 |
SkinSen | 0.695 |
Carcinogencity | 0.836 |
EI | 0.996 |
Respiratory | 0.062 |
NR-Aromatase | 0.011 |
Antiviral | No |
Prediction | 0.682036 |