Chemoinformaics analysis of 1,8-DIMETHYLNAPHTHALENE
Molecular Weight | 156.228 | nRot | 0 |
Heavy Atom Molecular Weight | 144.132 | nRig | 11 |
Exact Molecular Weight | 156.094 | nRing | 2 |
Solubility: LogS | -4.561 | nHRing | 0 |
Solubility: LogP | 4.119 | 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 | 1.624 |
Natural Product Likeliness | -0.267 |
NR-PPAR-gamma | 0.063 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.008 |
Pgp-sub | 0.089 |
HIA | 0.003 |
CACO-2 | -4.453 |
MDCK | 0.0000211 |
BBB | 0.751 |
PPB | 0.95804 |
VDSS | 1.208 |
FU | 0.0324031 |
CYP1A2-inh | 0.982 |
CYP1A2-sub | 0.93 |
CYP2c19-inh | 0.901 |
CYP2c19-sub | 0.547 |
CYP2c9-inh | 0.57 |
CYP2c9-sub | 0.849 |
CYP2d6-inh | 0.66 |
CYP2d6-sub | 0.922 |
CYP3a4-inh | 0.511 |
CYP3a4-sub | 0.361 |
CL | 9.726 |
T12 | 0.34 |
hERG | 0.028 |
Ames | 0.808 |
ROA | 0.029 |
SkinSen | 0.864 |
Carcinogencity | 0.867 |
EI | 0.996 |
Respiratory | 0.129 |
NR-Aromatase | 0.011 |
Antiviral | No |
Prediction | 0.676252 |