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Basic Information
Structure
ID
TCMI27090
Ingredient name
l-dopa
Formula
C9H11NO4
PubChem CID
6047
InChIKey
WTDRDQBEARUVNC-LURJTMIESA-N
IUPAC name
(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid
Canonical SMILES
C1=CC(=C(C=C1CC(C(=O)O)N)O)O
Isomeric SMILES
C1=CC(=C(C=C1C[C@@H](C(=O)O)N)O)O
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
197.19
Volume
191.276
Density
1.03
nHA
5
nHD
5
nRot
3
nRing
1
MaxRing
6
nHet
5
Eye Irritation
0.339
fChar
0
nRig
7
Flexibility
0.429
Stereo Centers
1
TPSA
103.78
logS
-2.0
logP
logD
0.0
Drug-likeness
Lipinski rule-of-five:(All of the following data projections are from ADMET)
Term
Value
Judgment
The average molecular weight (MolWt)
197.19
No
Number of Hydrogen Bond Acceptors (NumHAcceptors)
5
Yes
Number of Hydrogen Bond Donors (NumHDonors)
5
Yes
Wildman-Crippen LogP value (MolLogP)
-2.0
No
Number of Rotatable Bonds (NumRotatableBonds)
3
Yes
Quantitative estimation of drug-likeness
:
0.513
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.029
H-HT
0.648
DILI
0.026
AMES
0.354
Rat Oral Acute Toxicity
0.41
FDAMDD
0.014
Skin Sensitization
0.866
Carcinogencity
0.212
Eye Corrosion
0.092
Eye Irritation
0.339
Respiratory Toxicity
0.097
Bioconcentration Factors
0.452
IGC50
3.42
LC50FM
LC50DM
4.014
NR-AR
0.066
NR-AR-LBD
0.514
NR-AhR
0.363
NR-Aromatase
0.009
NR-ER
0.171
NR-ER-LBD
0.033
NR-PPAR-gamma
0.011
SR-ARE
0.068
SR-ATAD5
0.009
SR-HSE
0.013
SR-MMP
0.1
Related Targets
Related Chinese Medicinal Materials
Related Diseases
ID
Disease
P_value
TCMD05905
Coronary Vasospasm
1.0019631544e-02
TCMD04375
Childhood Astrocytoma
1.0028588810e-09
TCMD08671
Fatty Liver Disease
1.0037893207e-06
TCMD17629
Osteoporosis, Age-Related
1.0057374187e-02
TCMD21514
Sickle Cell Trait
1.0057374187e-02
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