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Basic Information
Structure
ID
TCMI01509
Ingredient name
(2R,3R)-3-hydroxypyrrolidine-2-carboxylic acid
Formula
C5H9NO3
PubChem CID
10725382
InChIKey
BJBUEDPLEOHJGE-QWWZWVQMSA-N
IUPAC name
(2R,3R)-3-hydroxypyrrolidine-2-carboxylic acid
Canonical SMILES
C1CNC(C1O)C(=O)O
Isomeric SMILES
C1CN[C@H]([C@@H]1O)C(=O)O
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
131.13
Volume
121.211
Density
1.081
nHA
4
nHD
3
nRot
1
nRing
1
MaxRing
5
nHet
4
Eye Irritation
0.512
fChar
0
nRig
6
Flexibility
0.167
Stereo Centers
2
TPSA
69.56
logS
0.0
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)
131.13
No
Number of Hydrogen Bond Acceptors (NumHAcceptors)
4
Yes
Number of Hydrogen Bond Donors (NumHDonors)
3
Yes
Wildman-Crippen LogP value (MolLogP)
-3.0
No
Number of Rotatable Bonds (NumRotatableBonds)
1
Yes
Quantitative estimation of drug-likeness
:
0.418
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.014
H-HT
0.289
DILI
0.047
AMES
0.01
Rat Oral Acute Toxicity
0.019
FDAMDD
0.03
Skin Sensitization
0.243
Carcinogencity
0.029
Eye Corrosion
0.05
Eye Irritation
0.512
Respiratory Toxicity
0.187
Bioconcentration Factors
0.132
IGC50
2.161
LC50FM
LC50DM
3.314
NR-AR
0.669
NR-AR-LBD
0.005
NR-AhR
0.009
NR-Aromatase
0.005
NR-ER
0.33
NR-ER-LBD
0.006
NR-PPAR-gamma
0.005
SR-ARE
0.031
SR-ATAD5
0.006
SR-HSE
0.09
SR-MMP
0.007
Related Targets
Related Chinese Medicinal Materials
Related Diseases
ID
Disease
P_value
TCMD11427
Hypotrichosis 4
5.5954876818e-09
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