NPs Basic Information
|
Name |
Phthalic acid, 5-methylhex-2-yl isobutyl ester
|
| Molecular Formula | C19H28O4 | |
| IUPAC Name* |
2-O-(5-methylhexan-2-yl) 1-O-(2-methylpropyl) benzene-1,2-dicarboxylate
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|
| SMILES |
CC(C)CCC(C)OC(=O)C1=CC=CC=C1C(=O)OCC(C)C
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|
| InChI |
InChI=1S/C19H28O4/c1-13(2)10-11-15(5)23-19(21)17-9-7-6-8-16(17)18(20)22-12-14(3)4/h6-9,13-15H,10-12H2,1-5H3
|
|
| InChIKey |
BMZVNAPXCCHRMQ-UHFFFAOYSA-N
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|
| Synonyms |
Phthalic acid, 5-methylhex-2-yl isobutyl ester
|
|
| CAS | NA | |
| PubChem CID | 91719766 | |
| 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: | 320.4 | ALogp: | 5.3 |
| HBD: | 0 | HBA: | 4 |
| Rotatable Bonds: | 10 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 52.6 | Aromatic Rings: | 1 |
| Heavy Atoms: | 23 | QED Weighted: | 0.634 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.438 | MDCK Permeability: | 0.00002930 |
| Pgp-inhibitor: | 0.884 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.002 | 20% Bioavailability (F20%): | 0.127 |
| 30% Bioavailability (F30%): | 0.92 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.024 | Plasma Protein Binding (PPB): | 97.21% |
| Volume Distribution (VD): | 1.001 | Fu: | 1.84% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.153 | CYP1A2-substrate: | 0.183 |
| CYP2C19-inhibitor: | 0.735 | CYP2C19-substrate: | 0.122 |
| CYP2C9-inhibitor: | 0.792 | CYP2C9-substrate: | 0.94 |
| CYP2D6-inhibitor: | 0.022 | CYP2D6-substrate: | 0.039 |
| CYP3A4-inhibitor: | 0.13 | CYP3A4-substrate: | 0.154 |
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ADMET: Excretion
| Clearance (CL): | 10.478 | Half-life (T1/2): | 0.242 |
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ADMET: Toxicity
| hERG Blockers: | 0.013 | Human Hepatotoxicity (H-HT): | 0.019 |
| Drug-inuced Liver Injury (DILI): | 0.761 | AMES Toxicity: | 0.005 |
| Rat Oral Acute Toxicity: | 0.005 | Maximum Recommended Daily Dose: | 0.007 |
| Skin Sensitization: | 0.551 | Carcinogencity: | 0.122 |
| Eye Corrosion: | 0.021 | Eye Irritation: | 0.964 |
| Respiratory Toxicity: | 0.04 |
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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 | ||
| ENC000155 |  |
0.706 | D0S5CU |  |
0.370 | ||
| ENC005690 |  |
0.706 | D0U9QU |  |
0.298 | ||
| ENC001802 |  |
0.641 | D00BLL |  |
0.297 | ||
| ENC000586 |  |
0.603 | D0GY5Z |  |
0.293 | ||
| ENC004744 |  |
0.589 | D0RA5Q |  |
0.287 | ||
| ENC001804 |  |
0.586 | D05KON |  |
0.282 | ||
| ENC001027 |  |
0.568 | D0V5ZZ |  |
0.280 | ||
| ENC000616 |  |
0.522 | D0XN1F |  |
0.277 | ||
| ENC001801 |  |
0.518 | D05OFX |  |
0.273 | ||
| ENC000154 |  |
0.472 | D0D1BR |  |
0.273 | ||