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Basic Information
Basic Information
Structure Compound Image
ID TCMI02856
Ingredient name (R)-2,3-Diaminopropanoic acid
Formula C3H8N2O2
PubChem CID 638152
InChIKey PECYZEOJVXMISF-UWTATZPHSA-N
IUPAC name (2R)-2,3-diaminopropanoic acid
Canonical SMILES C(C(C(=O)O)N)N
Isomeric SMILES C([C@H](C(=O)O)N)N
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 104.11 Volume 97.382 Density 1.069
nHA 4 nHD 5 nRot 2
nRing 0 MaxRing 0 nHet 4
Eye Irritation 0.108 fChar 0 nRig 1
Flexibility 2 Stereo Centers 1 TPSA 89.34
logS -1.0 logP logD -1.0
Basic Information
Drug-likeness
Info
Lipinski rule-of-five:(All of the following data projections are from ADMET)
Term Value Judgment
The average molecular weight (MolWt) 104.11 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 4 Yes
Number of Hydrogen Bond Donors (NumHDonors) 5 Yes
Wildman-Crippen LogP value (MolLogP) -4.0 No
Number of Rotatable Bonds (NumRotatableBonds) 2 Yes
Quantitative estimation of drug-likeness  :  0.392
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.027 H-HT 0.063 DILI 0.011
AMES 0.603 Rat Oral Acute Toxicity 0.064 FDAMDD 0.008
Skin Sensitization 0.468 Carcinogencity 0.095 Eye Corrosion 0.408
Eye Irritation 0.108 Respiratory Toxicity 0.293 Bioconcentration Factors 0.105
IGC50 2.561 LC50FM LC50DM 3.34
NR-AR 0.65 NR-AR-LBD 0.005 NR-AhR 0.01
NR-Aromatase 0.008 NR-ER 0.284 NR-ER-LBD 0.006
NR-PPAR-gamma 0.005 SR-ARE 0.011 SR-ATAD5 0.004
SR-HSE 0.01 SR-MMP 0.004
Basic Information
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