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