Chemoinformaics analysis of 1,6,7-Trimethylnaphthalene
Molecular Weight | 170.255 | nRot | 0 |
Heavy Atom Molecular Weight | 156.143 | nRig | 11 |
Exact Molecular Weight | 170.11 | nRing | 2 |
Solubility: LogS | -5.637 | nHRing | 0 |
Solubility: LogP | 4.7 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 27 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 13 | No. of Aromatic Carbocycles | 2 |
nHetero | 0 | 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 | 0 | No. of Arom Bond | 11 |
nHA | 0 | APOL | 31.0451 |
nHD | 0 | BPOL | 14.0449 |
QED | 0.564 |
Synth | 1.672 |
Natural Product Likeliness | -0.182 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.087 |
Pgp-sub | 0.275 |
HIA | 0.006 |
CACO-2 | -4.593 |
MDCK | 0.0000186 |
BBB | 0.818 |
PPB | 0.966695 |
VDSS | 0.848 |
FU | 0.0203959 |
CYP1A2-inh | 0.95 |
CYP1A2-sub | 0.945 |
CYP2c19-inh | 0.815 |
CYP2c19-sub | 0.696 |
CYP2c9-inh | 0.435 |
CYP2c9-sub | 0.825 |
CYP2d6-inh | 0.686 |
CYP2d6-sub | 0.936 |
CYP3a4-inh | 0.366 |
CYP3a4-sub | 0.444 |
CL | 9.639 |
T12 | 0.178 |
hERG | 0.037 |
Ames | 0.769 |
ROA | 0.039 |
SkinSen | 0.766 |
Carcinogencity | 0.838 |
EI | 0.996 |
Respiratory | 0.042 |
NR-Aromatase | 0.015 |
Antiviral | No |
Prediction | 0.641737 |