NPs Basic Information
|
Name |
3-Hydroxypropionic acid
|
| Molecular Formula | C3H6O3 | |
| IUPAC Name* |
3-hydroxypropanoic acid
|
|
| SMILES |
C(CO)C(=O)O
|
|
| InChI |
InChI=1S/C3H6O3/c4-2-1-3(5)6/h4H,1-2H2,(H,5,6)
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|
| InChIKey |
ALRHLSYJTWAHJZ-UHFFFAOYSA-N
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|
| Synonyms |
3-Hydroxypropionic acid; 3-Hydroxypropanoic acid; 503-66-2; Hydracrylic acid; hydroxypropionic acid; Ethylene lactic acid; beta-Hydroxypropionic acid; Propanoic acid, 3-hydroxy-; beta-Lactic acid; 3-HYDROXY-PROPANOIC ACID; Glyceric acid, 2-deoxy-; b-Hydroxypropionate; Propionic acid, 3-hydroxy-; b-Hydroxypropionic acid; 3-hydroxy-propionic acid; C4ZF6XLD2X; .beta.-Hydroxypropionic acid; 3-Hydroxypropionic Acid (contains varying amounts of 3,3-Oxydipropionic Acid); CHEBI:33404; MFCD00058998; 25718-95-0; UNII-C4ZF6XLD2X; Ethylenelactate; b-Lactic acid; 2-Deoxyglycerate; Ethylenelactic acid; EINECS 207-974-8; Ethylene Latic Acid; .beta.-Lactic acid; 2-Deoxyglyceric acid; 2-Deoxyglyercic Acid; 3-Hydroxypropionic acid, 30% in water; BRN 0773806; hydroxymethylacetic acid; 3-Hydrocypropanoic acid; 3-Hydroxypropanoic acid (30% in water); starbld0025936; HYDRACRYLIC ACID [MI]; CHEMBL1205969; ALRHLSYJTWAHJZ-UHFFFAOYSA-; DTXSID50198305; ZINC895452; BCP05902; BBL102395; STL556197; AKOS009159210; ZINC113115939; AM85796; DB03688; SB83799; BP-23512; SY003982; 3-Hydroxypropionic Acid, 30wt.% in H2O; DB-006466; CS-0147832; FT-0600968; H0297; EN300-52134; A22098; C01013; 503H662; Q2823220; 3-HYDROXYPROPIONIC ACID (30% W/W IN WATER); 3-Hydroxypropanoic acid(contains varying amounts of 3,3'-Oxydipropionic Acid) (ca. 30% in Water); 3-Hydroxypropionic acid contains varying amounts of 3,3'-Oxydipropionic Acid (ca. 30% in Water, ca. 3.6mol/L)
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|
| CAS | 503-66-2 | |
| PubChem CID | 68152 | |
| ChEMBL ID | CHEMBL1205969 |
*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: | 90.08 | ALogp: | -1.0 |
| HBD: | 2 | HBA: | 3 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 57.5 | Aromatic Rings: | 0 |
| Heavy Atoms: | 6 | QED Weighted: | 0.497 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.526 | MDCK Permeability: | 0.00470534 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.004 |
| Human Intestinal Absorption (HIA): | 0.076 | 20% Bioavailability (F20%): | 0.011 |
| 30% Bioavailability (F30%): | 0.985 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.955 | Plasma Protein Binding (PPB): | 11.02% |
| Volume Distribution (VD): | 0.293 | Fu: | 84.46% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.01 | CYP1A2-substrate: | 0.07 |
| CYP2C19-inhibitor: | 0.02 | CYP2C19-substrate: | 0.056 |
| CYP2C9-inhibitor: | 0.004 | CYP2C9-substrate: | 0.642 |
| CYP2D6-inhibitor: | 0.008 | CYP2D6-substrate: | 0.162 |
| CYP3A4-inhibitor: | 0.008 | CYP3A4-substrate: | 0.022 |
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ADMET: Excretion
| Clearance (CL): | 5.159 | Half-life (T1/2): | 0.887 |
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ADMET: Toxicity
| hERG Blockers: | 0.011 | Human Hepatotoxicity (H-HT): | 0.103 |
| Drug-inuced Liver Injury (DILI): | 0.044 | AMES Toxicity: | 0.037 |
| Rat Oral Acute Toxicity: | 0.02 | Maximum Recommended Daily Dose: | 0.022 |
| Skin Sensitization: | 0.252 | Carcinogencity: | 0.052 |
| Eye Corrosion: | 0.983 | Eye Irritation: | 0.994 |
| Respiratory Toxicity: | 0.063 |
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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 | ||
| ENC000018 |  |
0.500 | D0EP8X |  |
0.650 | ||
| ENC005107 |  |
0.462 | D06VNK |  |
0.458 | ||
| ENC000062 |  |
0.458 | D00ENY |  |
0.379 | ||
| ENC000639 |  |
0.435 | D0M8AB |  |
0.368 | ||
| ENC000070 |  |
0.400 | D09KDV |  |
0.364 | ||
| ENC000445 |  |
0.400 | D0Y7ZD |  |
0.357 | ||
| ENC000643 |  |
0.385 | D0R3QY |  |
0.357 | ||
| ENC000315 |  |
0.385 | D0O4GY |  |
0.345 | ||
| ENC000058 |  |
0.368 | D0FD0H |  |
0.345 | ||
| ENC000022 |  |
0.368 | D02UDJ |  |
0.333 | ||