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Basic Information
Structure
ID
TCMI13916
Ingredient name
6,7-Dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinoline
Formula
C12H17NO2
PubChem CID
10302
InChIKey
HMYJLVDKPJHJCF-UHFFFAOYSA-N
IUPAC name
6,7-dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinoline
Canonical SMILES
CC1C2=CC(=C(C=C2CCN1)OC)OC
Isomeric SMILES
CC1C2=CC(=C(C=C2CCN1)OC)OC
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
207.27
Volume
219.663
Density
0.943
nHA
3
nHD
1
nRot
2
nRing
2
MaxRing
10
nHet
3
Eye Irritation
0.02
fChar
0
nRig
11
Flexibility
0.182
Stereo Centers
1
TPSA
30.49
logS
-1.0
logP
logD
1.0
Drug-likeness
Lipinski rule-of-five:(All of the following data projections are from ADMET)
Term
Value
Judgment
The average molecular weight (MolWt)
207.27
No
Number of Hydrogen Bond Acceptors (NumHAcceptors)
3
Yes
Number of Hydrogen Bond Donors (NumHDonors)
1
Yes
Wildman-Crippen LogP value (MolLogP)
1.0
No
Number of Rotatable Bonds (NumRotatableBonds)
2
Yes
Quantitative estimation of drug-likeness
:
0.803
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.053
H-HT
0.526
DILI
0.265
AMES
0.113
Rat Oral Acute Toxicity
0.56
FDAMDD
0.868
Skin Sensitization
0.149
Carcinogencity
0.054
Eye Corrosion
0.004
Eye Irritation
0.02
Respiratory Toxicity
0.926
Bioconcentration Factors
1.328
IGC50
2.811
LC50FM
LC50DM
4.768
NR-AR
0.074
NR-AR-LBD
0.005
NR-AhR
0.034
NR-Aromatase
0.024
NR-ER
0.057
NR-ER-LBD
0.008
NR-PPAR-gamma
0.002
SR-ARE
0.031
SR-ATAD5
0.039
SR-HSE
0.01
SR-MMP
0.009
Related Targets
Related Chinese Medicinal Materials
Related Diseases
ID
Disease
P_value
TCMD03196
Breast adenocarcinoma
1.0120821885e-10
TCMD05820
Corneal Diseases
1.0122877681e-03
TCMD07114
Drug Hypersensitivity
1.0125704556e-03
TCMD08383
Factor 8 deficiency, acquired
1.0147393596e-05
TCMD18352
Peptic Ulcer Perforation
1.0148074588e-06
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