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Basic Information
Structure
ID
TCMI17897
Ingredient name
2,5-Dimethoxy-4-methylamphetamine
Formula
C12H19NO2
PubChem CID
85875
InChIKey
NTJQREUGJKIARY-UHFFFAOYSA-N
IUPAC name
1-(2,5-dimethoxy-4-methylphenyl)propan-2-amine
Canonical SMILES
CC1=CC(=C(C=C1OC)CC(C)N)OC
Isomeric SMILES
CC1=CC(=C(C=C1OC)CC(C)N)OC
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
209.289
Volume
228.22
Density
0.916
nHA
3
nHD
2
nRot
4
nRing
1
MaxRing
6
nHet
3
Eye Irritation
0.019
fChar
0
nRig
6
Flexibility
0.667
Stereo Centers
1
TPSA
44.48
logS
-3.0
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)
209.289
No
Number of Hydrogen Bond Acceptors (NumHAcceptors)
3
Yes
Number of Hydrogen Bond Donors (NumHDonors)
2
Yes
Wildman-Crippen LogP value (MolLogP)
2.0
No
Number of Rotatable Bonds (NumRotatableBonds)
4
Yes
Quantitative estimation of drug-likeness
:
0.823
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.081
H-HT
0.249
DILI
0.571
AMES
0.162
Rat Oral Acute Toxicity
0.928
FDAMDD
0.13
Skin Sensitization
0.133
Carcinogencity
0.131
Eye Corrosion
0.007
Eye Irritation
0.019
Respiratory Toxicity
0.906
Bioconcentration Factors
1.249
IGC50
3.148
LC50FM
LC50DM
4.74
NR-AR
0.266
NR-AR-LBD
0.005
NR-AhR
0.014
NR-Aromatase
0.13
NR-ER
0.056
NR-ER-LBD
0.013
NR-PPAR-gamma
0.003
SR-ARE
0.038
SR-ATAD5
0.011
SR-HSE
0.009
SR-MMP
0.011
Related Targets
Related Chinese Medicinal Materials
Related Diseases
ID
Disease
P_value
TCMD12827
Kluver-Bucy Syndrome
1.0124665943e-02
TCMD00450
Acute hepatitis
1.0183265606e-02
TCMD03838
Cataplexy
1.0186083481e-02
TCMD03943
Celiac Disease
1.0201882915e-02
TCMD13978
Malaria
1.0205977765e-04
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