NPs Basic Information
|
Name |
Phthalic acid, isobutyl 4-octyl ester
|
| Molecular Formula | C20H30O4 | |
| IUPAC Name* |
1-O-(2-methylpropyl) 2-O-octan-4-yl benzene-1,2-dicarboxylate
|
|
| SMILES |
CCCCC(CCC)OC(=O)C1=CC=CC=C1C(=O)OCC(C)C
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|
| InChI |
InChI=1S/C20H30O4/c1-5-7-11-16(10-6-2)24-20(22)18-13-9-8-12-17(18)19(21)23-14-15(3)4/h8-9,12-13,15-16H,5-7,10-11,14H2,1-4H3
|
|
| InChIKey |
DPXHHSVAEKQEDE-UHFFFAOYSA-N
|
|
| Synonyms |
Phthalic acid, isobutyl 4-octyl ester; SCHEMBL872833
|
|
| CAS | NA | |
| PubChem CID | 6424070 | |
| 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: | 5.9 |
| HBD: | 0 | HBA: | 4 |
| Rotatable Bonds: | 12 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 52.6 | Aromatic Rings: | 1 |
| Heavy Atoms: | 24 | QED Weighted: | 0.541 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.45 | MDCK Permeability: | 0.00002380 |
| Pgp-inhibitor: | 0.947 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.002 | 20% Bioavailability (F20%): | 0.944 |
| 30% Bioavailability (F30%): | 0.977 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.023 | Plasma Protein Binding (PPB): | 98.28% |
| Volume Distribution (VD): | 1.224 | Fu: | 1.58% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.18 | CYP1A2-substrate: | 0.324 |
| CYP2C19-inhibitor: | 0.763 | CYP2C19-substrate: | 0.068 |
| CYP2C9-inhibitor: | 0.53 | CYP2C9-substrate: | 0.932 |
| CYP2D6-inhibitor: | 0.296 | CYP2D6-substrate: | 0.073 |
| CYP3A4-inhibitor: | 0.544 | CYP3A4-substrate: | 0.128 |
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ADMET: Excretion
| Clearance (CL): | 9.573 | Half-life (T1/2): | 0.21 |
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ADMET: Toxicity
| hERG Blockers: | 0.045 | Human Hepatotoxicity (H-HT): | 0.014 |
| Drug-inuced Liver Injury (DILI): | 0.607 | AMES Toxicity: | 0.004 |
| Rat Oral Acute Toxicity: | 0.002 | Maximum Recommended Daily Dose: | 0.027 |
| Skin Sensitization: | 0.768 | Carcinogencity: | 0.239 |
| Eye Corrosion: | 0.016 | Eye Irritation: | 0.964 |
| Respiratory Toxicity: | 0.044 |
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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 |  |
0.681 | D0S5CU |  |
0.343 | ||
| ENC003076 |  |
0.641 | D0E9WO |  |
0.315 | ||
| ENC001801 |  |
0.622 | D0K8CI |  |
0.307 | ||
| ENC000157 |  |
0.602 | D0HD9K |  |
0.297 | ||
| ENC005690 |  |
0.600 | D0P5GE |  |
0.292 | ||
| ENC000155 |  |
0.600 | D0N6CR |  |
0.292 | ||
| ENC000290 |  |
0.582 | D0H2SY |  |
0.283 | ||
| ENC000544 |  |
0.571 | D0X4FM |  |
0.282 | ||
| ENC000090 |  |
0.564 | D06ORU |  |
0.280 | ||
| ENC004744 |  |
0.558 | D08HQK |  |
0.280 | ||