NPs Basic Information
|
Name |
S-(2-aminoethyl)cysteine
|
| Molecular Formula | C5H12N2O2S | |
| IUPAC Name* |
2-amino-3-(2-aminoethylsulfanyl)propanoic acid
|
|
| SMILES |
C(CSCC(C(=O)O)N)N
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|
| InChI |
InChI=1S/C5H12N2O2S/c6-1-2-10-3-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)
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|
| InChIKey |
GHSJKUNUIHUPDF-UHFFFAOYSA-N
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|
| Synonyms |
S-(2-aminoethyl)cysteine; thialysine; NSC186915; NSC-241277; (2-Aminoethyl)cysteine #; SCHEMBL296784; S-[2-Aminoethyl]-dl-cysteine; CHEMBL2010208; NSC115857; NSC241277; AKOS009158149; NSC-115857; NCI60_001551
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|
| CAS | 2936-69-8 | |
| PubChem CID | 20049 | |
| ChEMBL ID | CHEMBL2010208 |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
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NPs Species Source
| Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference | |
|---|---|---|---|---|---|---|---|---|
| Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference |
NPs Biological Activity
| Bioactivity Name | Target ID | Target Name | Target Type | Target Organism | Target Organism ID | Potency of Bioactivity | Activity Type | Value | Unit | Endophyte ID | Endophyte Name | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Bioactivity Name | Target ID | Target Name | Target Type | Target Organism | Target Organism ID | Potency of Bioactivity | Activity Type | Value | Unit | Endophyte ID | Endophyte Name |
NPs Physi-Chem Properties
| Molecular Weight: | 164.23 | ALogp: | -3.7 |
| HBD: | 3 | HBA: | 5 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 115.0 | Aromatic Rings: | 0 |
| Heavy Atoms: | 10 | QED Weighted: | 0.48 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -6.386 | MDCK Permeability: | 0.00004220 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.031 |
| Human Intestinal Absorption (HIA): | 0.039 | 20% Bioavailability (F20%): | 0.002 |
| 30% Bioavailability (F30%): | 0.001 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.378 | Plasma Protein Binding (PPB): | 9.07% |
| Volume Distribution (VD): | 0.7 | Fu: | 90.28% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.008 | CYP1A2-substrate: | 0.051 |
| CYP2C19-inhibitor: | 0.024 | CYP2C19-substrate: | 0.056 |
| CYP2C9-inhibitor: | 0.014 | CYP2C9-substrate: | 0.322 |
| CYP2D6-inhibitor: | 0.003 | CYP2D6-substrate: | 0.306 |
| CYP3A4-inhibitor: | 0.009 | CYP3A4-substrate: | 0.038 |
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ADMET: Excretion
| Clearance (CL): | 5.488 | Half-life (T1/2): | 0.718 |
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ADMET: Toxicity
| hERG Blockers: | 0.03 | Human Hepatotoxicity (H-HT): | 0.053 |
| Drug-inuced Liver Injury (DILI): | 0.01 | AMES Toxicity: | 0.205 |
| Rat Oral Acute Toxicity: | 0.112 | Maximum Recommended Daily Dose: | 0.009 |
| Skin Sensitization: | 0.194 | Carcinogencity: | 0.449 |
| Eye Corrosion: | 0.014 | Eye Irritation: | 0.086 |
| Respiratory Toxicity: | 0.162 |
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*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.
Similar Compounds*
Compounds similar to EMNPD with top10 similarity:
| Similar NPs | Similar Drugs | ||||||
|---|---|---|---|---|---|---|---|
| NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
| ENC000137 |  |
0.531 | D03CHT |  |
0.618 | ||
| ENC000123 |  |
0.486 | D0X5SI |  |
0.500 | ||
| ENC000760 |  |
0.441 | D02UDJ |  |
0.387 | ||
| ENC000550 |  |
0.400 | D01JIA |  |
0.378 | ||
| ENC000142 |  |
0.357 | D0P0QK |  |
0.375 | ||
| ENC000914 |  |
0.355 | D01OPV |  |
0.361 | ||
| ENC000795 |  |
0.350 | D0F5DO |  |
0.357 | ||
| ENC001215 |  |
0.308 | D00ENY |  |
0.342 | ||
| ENC000138 |  |
0.273 | D02GIU |  |
0.309 | ||
| ENC000141 |  |
0.263 | D0X7JR |  |
0.302 | ||