NPs Basic Information
|
Name |
Ethyl 4-ethoxybenzoate
|
| Molecular Formula | C11H14O3 | |
| IUPAC Name* |
ethyl 4-ethoxybenzoate
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|
| SMILES |
CCOC1=CC=C(C=C1)C(=O)OCC
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|
| InChI |
InChI=1S/C11H14O3/c1-3-13-10-7-5-9(6-8-10)11(12)14-4-2/h5-8H,3-4H2,1-2H3
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| InChIKey |
HRAQMGWTPNOILP-UHFFFAOYSA-N
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|
| Synonyms |
Ethyl 4-ethoxybenzoate; 23676-09-7; Benzoic acid, 4-ethoxy-, ethyl ester; 4-Ethoxybenzoic Acid Ethyl Ester; 4-Ethoxy ethylbenzoate; Ethyl p-ethoxybenzoate; Benzoic acid, p-ethoxy-, ethyl ester; NSC-405367; ethyl-4-ethoxybenzoate; EINECS 245-818-0; MFCD00009116; 4-ethoxyethylbenzoate; PEEB; Ethyl4-ethoxybenzoate; NSC 405367; p-ethoxyethyl benzoate; 4-ethoxyethyl benzoate; p-ethoxy ethyl benzoate; Ethyl-p-Ethoxy Benzoate; AI3-20315; Ethyl para-ethoxybenzoate; para-Ethyl-Ethoxy Benzoate; TD66HNX95X; SCHEMBL76052; DTXSID6073443; 4-Ethoxybenzoic acid-ethyl ester; 4-ethoxy-benzoic acid ethyl ester; CHEBI:170059; Ethyl 4-ethoxybenzoate, AldrichCPR; ZINC1598332; NSC405367; AKOS008948320; CS-W015740; DS-4087; s11883; AC-19626; DB-046217; E0524; FT-0618383; EN300-7404290; W-107387; Z53835769
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|
| CAS | 23676-09-7 | |
| PubChem CID | 90232 | |
| 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: | 194.23 | ALogp: | 3.2 |
| HBD: | 0 | HBA: | 3 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 35.5 | Aromatic Rings: | 1 |
| Heavy Atoms: | 14 | QED Weighted: | 0.691 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.372 | MDCK Permeability: | 0.00003820 |
| Pgp-inhibitor: | 0.06 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.002 | 20% Bioavailability (F20%): | 0.891 |
| 30% Bioavailability (F30%): | 0.991 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.122 | Plasma Protein Binding (PPB): | 94.47% |
| Volume Distribution (VD): | 0.968 | Fu: | 3.90% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.97 | CYP1A2-substrate: | 0.727 |
| CYP2C19-inhibitor: | 0.838 | CYP2C19-substrate: | 0.164 |
| CYP2C9-inhibitor: | 0.583 | CYP2C9-substrate: | 0.851 |
| CYP2D6-inhibitor: | 0.158 | CYP2D6-substrate: | 0.68 |
| CYP3A4-inhibitor: | 0.07 | CYP3A4-substrate: | 0.281 |
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ADMET: Excretion
| Clearance (CL): | 10.739 | Half-life (T1/2): | 0.571 |
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ADMET: Toxicity
| hERG Blockers: | 0.21 | Human Hepatotoxicity (H-HT): | 0.01 |
| Drug-inuced Liver Injury (DILI): | 0.637 | AMES Toxicity: | 0.011 |
| Rat Oral Acute Toxicity: | 0.016 | Maximum Recommended Daily Dose: | 0.009 |
| Skin Sensitization: | 0.186 | Carcinogencity: | 0.428 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.98 |
| Respiratory Toxicity: | 0.035 |
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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 | ||
| ENC000298 |  |
0.532 | D0Q8ZX |  |
0.600 | ||
| ENC000106 |  |
0.531 | D0TZ1G |  |
0.458 | ||
| ENC001358 |  |
0.509 | D05PHH |  |
0.451 | ||
| ENC000201 |  |
0.468 | D0J5DC |  |
0.439 | ||
| ENC000175 |  |
0.458 | D08HQK |  |
0.394 | ||
| ENC001578 |  |
0.446 | D0VB0U |  |
0.383 | ||
| ENC005265 |  |
0.431 | D02HXS |  |
0.377 | ||
| ENC005266 |  |
0.431 | D06ORU |  |
0.365 | ||
| ENC000154 |  |
0.431 | D04QLR |  |
0.351 | ||
| ENC004768 |  |
0.425 | D0U5SI |  |
0.344 | ||