NPs Basic Information
|
Name |
4-(2'R,4'-dihydroxybutoxy)benzoic acid
|
| Molecular Formula | C11H14O5 | |
| IUPAC Name* |
4-[(2R)-2,4-dihydroxybutoxy]benzoic acid
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|
| SMILES |
C1=CC(=CC=C1C(=O)O)OC[C@@H](CCO)O
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|
| InChI |
InChI=1S/C11H14O5/c12-6-5-9(13)7-16-10-3-1-8(2-4-10)11(14)15/h1-4,9,12-13H,5-7H2,(H,14,15)/t9-/m1/s1
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|
| InChIKey |
PHFKAOOIRVZKGJ-SECBINFHSA-N
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|
| Synonyms |
4-(2'R,4'-dihydroxybutoxy)benzoic acid
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|
| CAS | NA | |
| PubChem CID | 139591359 | |
| 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: | 226.23 | ALogp: | 0.5 |
| HBD: | 3 | HBA: | 5 |
| Rotatable Bonds: | 6 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 87.0 | Aromatic Rings: | 1 |
| Heavy Atoms: | 16 | QED Weighted: | 0.671 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.797 | MDCK Permeability: | 0.00008430 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.538 |
| Human Intestinal Absorption (HIA): | 0.09 | 20% Bioavailability (F20%): | 0.822 |
| 30% Bioavailability (F30%): | 0.995 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.491 | Plasma Protein Binding (PPB): | 27.96% |
| Volume Distribution (VD): | 0.279 | Fu: | 64.90% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.033 | CYP1A2-substrate: | 0.052 |
| CYP2C19-inhibitor: | 0.03 | CYP2C19-substrate: | 0.05 |
| CYP2C9-inhibitor: | 0.007 | CYP2C9-substrate: | 0.201 |
| CYP2D6-inhibitor: | 0.006 | CYP2D6-substrate: | 0.125 |
| CYP3A4-inhibitor: | 0.024 | CYP3A4-substrate: | 0.062 |
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ADMET: Excretion
| Clearance (CL): | 4.399 | Half-life (T1/2): | 0.892 |
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ADMET: Toxicity
| hERG Blockers: | 0.119 | Human Hepatotoxicity (H-HT): | 0.645 |
| Drug-inuced Liver Injury (DILI): | 0.882 | AMES Toxicity: | 0.019 |
| Rat Oral Acute Toxicity: | 0.007 | Maximum Recommended Daily Dose: | 0.55 |
| Skin Sensitization: | 0.165 | Carcinogencity: | 0.158 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.738 |
| Respiratory Toxicity: | 0.034 |
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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 | ||
| ENC005266 |  |
0.544 | D0VB0U |  |
0.467 | ||
| ENC005265 |  |
0.544 | D01UXC |  |
0.433 | ||
| ENC005264 |  |
0.475 | D0KD1U |  |
0.412 | ||
| ENC005826 |  |
0.460 | D03XTC |  |
0.397 | ||
| ENC005263 |  |
0.460 | D0I2MK |  |
0.366 | ||
| ENC000007 |  |
0.449 | D02HXS |  |
0.348 | ||
| ENC005623 |  |
0.439 | D0L7FM |  |
0.338 | ||
| ENC005622 |  |
0.439 | D0A6CQ |  |
0.325 | ||
| ENC000074 |  |
0.433 | D03ROX |  |
0.325 | ||
| ENC006122 |  |
0.429 | D0K3ZR |  |
0.317 | ||