NPs Basic Information
|
Name |
Phthalic acid, isobutyl octyl ester
|
| Molecular Formula | C20H30O4 | |
| IUPAC Name* |
2-O-(2-methylpropyl) 1-O-octyl benzene-1,2-dicarboxylate
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|
| SMILES |
CCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCC(C)C
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|
| InChI |
InChI=1S/C20H30O4/c1-4-5-6-7-8-11-14-23-19(21)17-12-9-10-13-18(17)20(22)24-15-16(2)3/h9-10,12-13,16H,4-8,11,14-15H2,1-3H3
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|
| InChIKey |
VUZMWXPSHBFURN-UHFFFAOYSA-N
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|
| Synonyms |
Phthalic acid, isobutyl octyl ester; QSPL 037; SCHEMBL6407369; phthalic acid isobutyl octyl ester; Pthalic acid, isobutyl octyl ester
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|
| CAS | NA | |
| PubChem CID | 6423815 | |
| 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: | 334.4 | ALogp: | 6.2 |
| HBD: | 0 | HBA: | 4 |
| Rotatable Bonds: | 13 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 52.6 | Aromatic Rings: | 1 |
| Heavy Atoms: | 24 | QED Weighted: | 0.404 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.638 | MDCK Permeability: | 0.00002100 |
| Pgp-inhibitor: | 0.903 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.001 | 20% Bioavailability (F20%): | 0.996 |
| 30% Bioavailability (F30%): | 0.98 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.024 | Plasma Protein Binding (PPB): | 97.92% |
| Volume Distribution (VD): | 1.243 | Fu: | 1.62% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.297 | CYP1A2-substrate: | 0.203 |
| CYP2C19-inhibitor: | 0.793 | CYP2C19-substrate: | 0.061 |
| CYP2C9-inhibitor: | 0.469 | CYP2C9-substrate: | 0.736 |
| CYP2D6-inhibitor: | 0.146 | CYP2D6-substrate: | 0.039 |
| CYP3A4-inhibitor: | 0.31 | CYP3A4-substrate: | 0.098 |
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ADMET: Excretion
| Clearance (CL): | 9.617 | Half-life (T1/2): | 0.188 |
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ADMET: Toxicity
| hERG Blockers: | 0.156 | Human Hepatotoxicity (H-HT): | 0.004 |
| Drug-inuced Liver Injury (DILI): | 0.338 | AMES Toxicity: | 0.005 |
| Rat Oral Acute Toxicity: | 0.003 | Maximum Recommended Daily Dose: | 0.004 |
| Skin Sensitization: | 0.898 | Carcinogencity: | 0.309 |
| Eye Corrosion: | 0.034 | Eye Irritation: | 0.984 |
| Respiratory Toxicity: | 0.045 |
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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 | ||
| ENC000586 |  |
0.794 | D0K8CI |  |
0.427 | ||
| ENC000669 |  |
0.753 | D0G2KD |  |
0.358 | ||
| ENC000164 |  |
0.699 | D0AY9Q |  |
0.346 | ||
| ENC000157 |  |
0.675 | D0OR6A |  |
0.345 | ||
| ENC000616 |  |
0.667 | D06ORU |  |
0.344 | ||
| ENC000291 |  |
0.652 | D0S5CU |  |
0.327 | ||
| ENC000090 |  |
0.640 | D0E7PQ |  |
0.315 | ||
| ENC001802 |  |
0.622 | D02MLW |  |
0.311 | ||
| ENC000156 |  |
0.611 | D0H2SY |  |
0.306 | ||
| ENC004744 |  |
0.592 | D08HQK |  |
0.304 | ||