NPs Basic Information
|
Name |
3-Isopropoxy alanine
|
| Molecular Formula | C6H13NO3 | |
| IUPAC Name* |
2-amino-3-propan-2-yloxypropanoic acid
|
|
| SMILES |
CC(C)OCC(C(=O)O)N
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|
| InChI |
InChI=1S/C6H13NO3/c1-4(2)10-3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)
|
|
| InChIKey |
RWPNRIDPFQODSJ-UHFFFAOYSA-N
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|
| Synonyms |
2-amino-3-(propan-2-yloxy)propanoic acid; 122608-80-4; 3-Isopropoxy alanine; SCHEMBL10436302; AKOS011228095; 2-amino-3-(propan-2-yloxy)propanoicacid; EN300-172265
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|
| CAS | NA | |
| PubChem CID | 537959 | |
| ChEMBL ID | NA |
*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: | 147.17 | ALogp: | -2.7 |
| HBD: | 2 | HBA: | 4 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 72.6 | Aromatic Rings: | 0 |
| Heavy Atoms: | 10 | QED Weighted: | 0.597 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.794 | MDCK Permeability: | 0.00366709 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.02 |
| Human Intestinal Absorption (HIA): | 0.005 | 20% Bioavailability (F20%): | 0.002 |
| 30% Bioavailability (F30%): | 0.002 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.666 | Plasma Protein Binding (PPB): | 7.45% |
| Volume Distribution (VD): | 0.457 | Fu: | 90.58% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.022 | CYP1A2-substrate: | 0.059 |
| CYP2C19-inhibitor: | 0.049 | CYP2C19-substrate: | 0.068 |
| CYP2C9-inhibitor: | 0.006 | CYP2C9-substrate: | 0.277 |
| CYP2D6-inhibitor: | 0.057 | CYP2D6-substrate: | 0.227 |
| CYP3A4-inhibitor: | 0.013 | CYP3A4-substrate: | 0.072 |
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ADMET: Excretion
| Clearance (CL): | 7.459 | Half-life (T1/2): | 0.684 |
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ADMET: Toxicity
| hERG Blockers: | 0.018 | Human Hepatotoxicity (H-HT): | 0.089 |
| Drug-inuced Liver Injury (DILI): | 0.018 | AMES Toxicity: | 0.136 |
| Rat Oral Acute Toxicity: | 0.092 | Maximum Recommended Daily Dose: | 0.01 |
| Skin Sensitization: | 0.253 | Carcinogencity: | 0.068 |
| Eye Corrosion: | 0.015 | Eye Irritation: | 0.121 |
| Respiratory Toxicity: | 0.364 |
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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 | ||
| ENC000141 |  |
0.424 | D09PUL |  |
0.407 | ||
| ENC000149 |  |
0.407 | D02UDJ |  |
0.400 | ||
| ENC000824 |  |
0.375 | D0P0QK |  |
0.387 | ||
| ENC000760 |  |
0.371 | D01OPV |  |
0.371 | ||
| ENC000550 |  |
0.371 | D00WUF |  |
0.325 | ||
| ENC000351 |  |
0.355 | D00ENY |  |
0.316 | ||
| ENC000289 |  |
0.355 | D01JIA |  |
0.316 | ||
| ENC000137 |  |
0.333 | D08HZC |  |
0.314 | ||
| ENC002451 |  |
0.333 | D08QGD |  |
0.300 | ||
| ENC000445 |  |
0.324 | D0X5SI |  |
0.293 | ||