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Basic Information
Structure
ID
TCMI02995
Ingredient name
Serine
Formula
C3H7NO3
PubChem CID
5951
InChIKey
MTCFGRXMJLQNBG-REOHCLBHSA-N
IUPAC name
(2S)-2-amino-3-hydroxypropanoic acid
Canonical SMILES
C(C(C(=O)O)N)O
Isomeric SMILES
C([C@@H](C(=O)O)N)O
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
105.09
Volume
95.175
Density
1.104
nHA
4
nHD
4
nRot
2
nRing
0
MaxRing
0
nHet
4
Eye Irritation
0.781
fChar
0
nRig
1
Flexibility
2
Stereo Centers
1
TPSA
83.55
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)
105.09
No
Number of Hydrogen Bond Acceptors (NumHAcceptors)
4
Yes
Number of Hydrogen Bond Donors (NumHDonors)
4
Yes
Wildman-Crippen LogP value (MolLogP)
-3.0
No
Number of Rotatable Bonds (NumRotatableBonds)
2
Yes
Quantitative estimation of drug-likeness
:
0.394
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.024
H-HT
0.154
DILI
0.028
AMES
0.14
Rat Oral Acute Toxicity
0.076
FDAMDD
0.003
Skin Sensitization
0.463
Carcinogencity
0.044
Eye Corrosion
0.619
Eye Irritation
0.781
Respiratory Toxicity
0.096
Bioconcentration Factors
0.179
IGC50
2.152
LC50FM
LC50DM
2.597
NR-AR
0.036
NR-AR-LBD
0.061
NR-AhR
0.007
NR-Aromatase
0.005
NR-ER
0.2
NR-ER-LBD
0.009
NR-PPAR-gamma
0.002
SR-ARE
0.014
SR-ATAD5
0.005
SR-HSE
0.003
SR-MMP
0.006
Related Targets
Related Chinese Medicinal Materials
Related Diseases
ID
Disease
P_value
TCMD23386
Transitory tachypnea of newborn
1.0004675586e-02
TCMD05903
Coronary Stenosis
1.0009695078e-07
TCMD01694
Anterior Wall Myocardial Infarction
1.0019981239e-02
TCMD08880
Fistula
1.0022110606e-06
TCMD10804
Hyalohyphomycosis
1.0031970441e-05
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