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Basic Information
Basic Information
Structure Compound Image
ID TCMI07583
Ingredient name 3-Amino-2-benzylbutanoic acid
Formula C11H15NO2
PubChem CID 541835
InChIKey MPZATBABDVMQAB-UHFFFAOYSA-N
IUPAC name 3-amino-2-benzylbutanoic acid
Canonical SMILES CC(C(CC1=CC=CC=C1)C(=O)O)N
Isomeric SMILES CC(C(CC1=CC=CC=C1)C(=O)O)N
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 193.24 Volume 208.287 Density 0.927
nHA 3 nHD 3 nRot 4
nRing 1 MaxRing 6 nHet 3
Eye Irritation 0.069 fChar 0 nRig 7
Flexibility 0.571 Stereo Centers 2 TPSA 63.32
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) 193.24 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 3 Yes
Number of Hydrogen Bond Donors (NumHDonors) 3 Yes
Wildman-Crippen LogP value (MolLogP) 0.0 No
Number of Rotatable Bonds (NumRotatableBonds) 4 Yes
Quantitative estimation of drug-likeness  :  0.757
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.052 H-HT 0.383 DILI 0.238
AMES 0.006 Rat Oral Acute Toxicity 0.757 FDAMDD 0.038
Skin Sensitization 0.143 Carcinogencity 0.036 Eye Corrosion 0.007
Eye Irritation 0.069 Respiratory Toxicity 0.541 Bioconcentration Factors 0.344
IGC50 2.592 LC50FM LC50DM 3.428
NR-AR 0.12 NR-AR-LBD 0.003 NR-AhR 0.013
NR-Aromatase 0.004 NR-ER 0.173 NR-ER-LBD 0.014
NR-PPAR-gamma 0.009 SR-ARE 0.024 SR-ATAD5 0.012
SR-HSE 0.006 SR-MMP 0.007
Basic Information
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