Chemoinformaics analysis of 1,8-Dimethoxy-3-methylnaphthalene
Molecular Weight | 202.253 | nRot | 2 |
Heavy Atom Molecular Weight | 188.141 | nRig | 19 |
Exact Molecular Weight | 202.099 | nRing | 2 |
Solubility: LogS | -2.021 | nHRing | 0 |
Solubility: LogP | 1.521 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 29 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 15 | No. of Aromatic Carbocycles | 2 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 14 | 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 | 10 |
No. of Oxygen atom | 2 | No. of Arom Bond | 11 |
nHA | 2 | APOL | 32.6491 |
nHD | 0 | BPOL | 17.5169 |
QED | 0.607 |
Synth | 5.955 |
Natural Product Likeliness | 3.188 |
NR-PPAR-gamma | 0.744 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.297 |
Pgp-sub | 0 |
HIA | 0.018 |
CACO-2 | -4.738 |
MDCK | 0.000017 |
BBB | 0.704 |
PPB | 0.61804 |
VDSS | 1.572 |
FU | 0.385377 |
CYP1A2-inh | 0.02 |
CYP1A2-sub | 0.131 |
CYP2c19-inh | 0.029 |
CYP2c19-sub | 0.872 |
CYP2c9-inh | 0.054 |
CYP2c9-sub | 0.082 |
CYP2d6-inh | 0.008 |
CYP2d6-sub | 0.206 |
CYP3a4-inh | 0.466 |
CYP3a4-sub | 0.581 |
CL | 15.492 |
T12 | 0.314 |
hERG | 0.006 |
Ames | 0.014 |
ROA | 0.874 |
SkinSen | 0.224 |
Carcinogencity | 0.381 |
EI | 0.025 |
Respiratory | 0.341 |
NR-Aromatase | 0.193 |
Antiviral | No |
Prediction | 0.655796 |