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Basic Information
Structure
ID
TCMI00945
Ingredient name
(1r)-6-methoxy-1,2-dimethyl-3,4-dihydro-1h-isoquinolin-7-ol
Formula
C12H17NO2
PubChem CID
40091
InChIKey
QFSVLNAGJRAZFV-MRVPVSSYSA-N
IUPAC name
(1R)-6-methoxy-1,2-dimethyl-3,4-dihydro-1H-isoquinolin-7-ol
Canonical SMILES
CC1C2=CC(=C(C=C2CCN1C)OC)O
Isomeric SMILES
C[C@@H]1C2=CC(=C(C=C2CCN1C)OC)O
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
207.13
Volume
219.663
Density
0.943
nHA
3
nHD
1
nRot
1
nRing
2
MaxRing
10
nHet
3
Eye Irritation
0.035
fChar
0
nRig
11
Flexibility
0.091
Stereo Centers
1
TPSA
32.7
logS
-1.0
logP
logD
2.0
Drug-likeness
Lipinski rule-of-five:(All of the following data projections are from ADMET)
Term
Value
Judgment
The average molecular weight (MolWt)
207.13
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)
1
Yes
Quantitative estimation of drug-likeness
:
0.764
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.06
H-HT
0.139
DILI
0.151
AMES
0.173
Rat Oral Acute Toxicity
0.373
FDAMDD
0.944
Skin Sensitization
0.486
Carcinogencity
0.105
Eye Corrosion
0.006
Eye Irritation
0.035
Respiratory Toxicity
0.942
Bioconcentration Factors
0.88
IGC50
3.579
LC50FM
LC50DM
4.78
NR-AR
0.067
NR-AR-LBD
0.003
NR-AhR
0.231
NR-Aromatase
0.004
NR-ER
0.212
NR-ER-LBD
0.012
NR-PPAR-gamma
0.004
SR-ARE
0.104
SR-ATAD5
0.008
SR-HSE
0.021
SR-MMP
0.032
Related Targets
Related Chinese Medicinal Materials
Related Diseases
ID
Disease
P_value
TCMD07823
Epilepsy, Complex Partial
1.0002879781e-02
TCMD10916
Hypereosinophilic syndrome
1.0010411656e-02
TCMD09607
Glomerulonephritis, Membranous
1.0014417033e-02
TCMD00643
Adenocarcinoma of colon
1.0021803948e-02
TCMD13477
Liver Cirrhosis
1.0028652777e-04
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