NPs Basic Information
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Name |
5-[(4-Chloro-3-methylphenoxy)methyl]-2-furoic acid
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| Molecular Formula | C13H11ClO4 | |
| IUPAC Name* |
5-[(4-chloro-3-methylphenoxy)methyl]furan-2-carboxylic acid
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| SMILES |
CC1=C(C=CC(=C1)OCC2=CC=C(O2)C(=O)O)Cl
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| InChI |
InChI=1S/C13H11ClO4/c1-8-6-9(2-4-11(8)14)17-7-10-3-5-12(18-10)13(15)16/h2-6H,7H2,1H3,(H,15,16)
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| InChIKey |
QTABSYVYXVDOQN-UHFFFAOYSA-N
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| Synonyms |
406470-55-1; 5-[(4-Chloro-3-methylphenoxy)methyl]-2-furoic acid; 5-[(4-chloro-3-methylphenoxy)methyl]furan-2-carboxylic acid; 5-((4-Chloro-3-methylphenoxy)methyl)furan-2-carboxylic acid; 5-(4-Chloro-3-methylphenoxymethyl)-furan-2-carboxylic acid; 5-(4-chloro-3-methylphenoxymethyl)furan-2-carboxylic acid; Oprea1_125313; DTXSID701191009; ZINC133376; Furane-2-carboxylic acid, 5-(4-chloro-3-methylphenoxymethyl)-; BBL037850; MFCD02090846; STK346652; AKOS000206023; UNM-0000305931; CS-0262685; UNM000011075201; EN300-83480; AK-968/41170346; 5-[(4-Chloro-3-methylphenoxy)methyl]-2-furoic acid #; 5-((4-Chloro-3-methylphenoxy)methyl)furan-2-carboxylicacid; 5-(4-chloro-3-methyl-phenoxymethyl)-furan-2-carboxylic acid; 5-[(4-Chloro-3-methylphenoxy)methyl]-2-furancarboxylic acid
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| CAS | 406470-55-1 | |
| PubChem CID | 580495 | |
| 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: | 266.67 | ALogp: | 3.3 |
| HBD: | 1 | HBA: | 4 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 59.7 | Aromatic Rings: | 2 |
| Heavy Atoms: | 18 | QED Weighted: | 0.899 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.621 | MDCK Permeability: | 0.00001490 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.004 |
| Human Intestinal Absorption (HIA): | 0.005 | 20% Bioavailability (F20%): | 0.004 |
| 30% Bioavailability (F30%): | 0.431 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.078 | Plasma Protein Binding (PPB): | 98.95% |
| Volume Distribution (VD): | 0.383 | Fu: | 1.48% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.595 | CYP1A2-substrate: | 0.514 |
| CYP2C19-inhibitor: | 0.302 | CYP2C19-substrate: | 0.059 |
| CYP2C9-inhibitor: | 0.654 | CYP2C9-substrate: | 0.694 |
| CYP2D6-inhibitor: | 0.029 | CYP2D6-substrate: | 0.365 |
| CYP3A4-inhibitor: | 0.038 | CYP3A4-substrate: | 0.221 |
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ADMET: Excretion
| Clearance (CL): | 1.681 | Half-life (T1/2): | 0.78 |
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ADMET: Toxicity
| hERG Blockers: | 0.264 | Human Hepatotoxicity (H-HT): | 0.41 |
| Drug-inuced Liver Injury (DILI): | 0.972 | AMES Toxicity: | 0.122 |
| Rat Oral Acute Toxicity: | 0.306 | Maximum Recommended Daily Dose: | 0.025 |
| Skin Sensitization: | 0.049 | Carcinogencity: | 0.861 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.505 |
| Respiratory Toxicity: | 0.11 |
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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 | ||
| ENC000748 |  |
0.400 | D08IFL |  |
0.360 | ||
| ENC003372 |  |
0.375 | D04YMH |  |
0.329 | ||
| ENC004623 |  |
0.343 | D09SOA |  |
0.316 | ||
| ENC001364 |  |
0.329 | D0DJ1B |  |
0.311 | ||
| ENC001510 |  |
0.317 | D0R1RS |  |
0.308 | ||
| ENC001515 |  |
0.311 | D0MN9K |  |
0.304 | ||
| ENC004474 |  |
0.308 | D05FTJ |  |
0.299 | ||
| ENC005266 |  |
0.306 | D05CKR |  |
0.289 | ||
| ENC005265 |  |
0.306 | D0PQ3G |  |
0.289 | ||
| ENC005264 |  |
0.297 | D0VB0U |  |
0.288 | ||