NPs Basic Information
|
Name |
Phthalic acid, 5-methoxy-3-methylpentyl propyl ester
|
| Molecular Formula | C18H26O5 | |
| IUPAC Name* |
2-O-(5-methoxy-3-methylpentyl) 1-O-propyl benzene-1,2-dicarboxylate
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|
| SMILES |
CCCOC(=O)C1=CC=CC=C1C(=O)OCCC(C)CCOC
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|
| InChI |
InChI=1S/C18H26O5/c1-4-11-22-17(19)15-7-5-6-8-16(15)18(20)23-13-10-14(2)9-12-21-3/h5-8,14H,4,9-13H2,1-3H3
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|
| InChIKey |
SRCGZJQLBCORKI-UHFFFAOYSA-N
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|
| Synonyms |
Phthalic acid, 5-methoxy-3-methylpentyl propyl ester
|
|
| CAS | NA | |
| PubChem CID | 6423421 | |
| 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: | 322.4 | ALogp: | 4.5 |
| HBD: | 0 | HBA: | 5 |
| Rotatable Bonds: | 12 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 61.8 | Aromatic Rings: | 1 |
| Heavy Atoms: | 23 | QED Weighted: | 0.604 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.428 | MDCK Permeability: | 0.00003080 |
| Pgp-inhibitor: | 0.848 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.002 | 20% Bioavailability (F20%): | 0.966 |
| 30% Bioavailability (F30%): | 0.932 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.099 | Plasma Protein Binding (PPB): | 87.85% |
| Volume Distribution (VD): | 0.978 | Fu: | 4.36% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.937 | CYP1A2-substrate: | 0.6 |
| CYP2C19-inhibitor: | 0.894 | CYP2C19-substrate: | 0.07 |
| CYP2C9-inhibitor: | 0.825 | CYP2C9-substrate: | 0.256 |
| CYP2D6-inhibitor: | 0.131 | CYP2D6-substrate: | 0.143 |
| CYP3A4-inhibitor: | 0.251 | CYP3A4-substrate: | 0.162 |
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ADMET: Excretion
| Clearance (CL): | 12.136 | Half-life (T1/2): | 0.158 |
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ADMET: Toxicity
| hERG Blockers: | 0.242 | Human Hepatotoxicity (H-HT): | 0.007 |
| Drug-inuced Liver Injury (DILI): | 0.216 | AMES Toxicity: | 0.006 |
| Rat Oral Acute Toxicity: | 0.001 | Maximum Recommended Daily Dose: | 0.015 |
| Skin Sensitization: | 0.779 | Carcinogencity: | 0.048 |
| Eye Corrosion: | 0.01 | Eye Irritation: | 0.969 |
| Respiratory Toxicity: | 0.036 |
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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 | ||
| ENC000300 |  |
0.676 | D0N6CR |  |
0.341 | ||
| ENC000090 |  |
0.622 | D0I2WV |  |
0.318 | ||
| ENC000586 |  |
0.608 | D08JIV |  |
0.318 | ||
| ENC001801 |  |
0.560 | D0Q7ZG |  |
0.312 | ||
| ENC000157 |  |
0.560 | D0XN1F |  |
0.306 | ||
| ENC000158 |  |
0.541 | D0K8CI |  |
0.302 | ||
| ENC000669 |  |
0.535 | D0H2SY |  |
0.289 | ||
| ENC001802 |  |
0.529 | D0GY5Z |  |
0.286 | ||
| ENC001804 |  |
0.527 | D08HQK |  |
0.286 | ||
| ENC000616 |  |
0.527 | D06LYG |  |
0.286 | ||