Chemoinformaics analysis of 6,7-Dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinoline
Molecular Weight | 207.273 | nRot | 2 |
Heavy Atom Molecular Weight | 190.137 | nRig | 11 |
Exact Molecular Weight | 207.126 | nRing | 2 |
Solubility: LogS | -0.786 | nHRing | 1 |
Solubility: LogP | 1.391 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 32 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 15 | No. of Aromatic Carbocycles | 1 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 17 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 12 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 6 |
No. of Oxygen atom | 2 | No. of Arom Bond | 6 |
nHA | 3 | APOL | 34.0795 |
nHD | 1 | BPOL | 21.0965 |
QED | 0.803 |
Synth | 2.652 |
Natural Product Likeliness | 1.083 |
NR-PPAR-gamma | 0.002 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.004 |
Pgp-sub | 0.963 |
HIA | 0.004 |
CACO-2 | -4.594 |
MDCK | 0.0000128 |
BBB | 0.67 |
PPB | 0.1797 |
VDSS | 2.837 |
FU | 0.651232 |
CYP1A2-inh | 0.185 |
CYP1A2-sub | 0.853 |
CYP2c19-inh | 0.034 |
CYP2c19-sub | 0.915 |
CYP2c9-inh | 0.003 |
CYP2c9-sub | 0.24 |
CYP2d6-inh | 0.364 |
CYP2d6-sub | 0.92 |
CYP3a4-inh | 0.011 |
CYP3a4-sub | 0.79 |
CL | 6.946 |
T12 | 0.695 |
hERG | 0.053 |
Ames | 0.113 |
ROA | 0.56 |
SkinSen | 0.149 |
Carcinogencity | 0.054 |
EI | 0.02 |
Respiratory | 0.926 |
NR-Aromatase | 0.024 |
Antiviral | No |
Prediction | 0.621505 |