NPs Basic Information
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Name |
Butyl 2-ethylhexyl phthalate
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| Molecular Formula | C20H30O4 | |
| IUPAC Name* |
1-O-butyl 2-O-(2-ethylhexyl) benzene-1,2-dicarboxylate
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| SMILES |
CCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)OCCCC
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| InChI |
InChI=1S/C20H30O4/c1-4-7-11-16(6-3)15-24-20(22)18-13-10-9-12-17(18)19(21)23-14-8-5-2/h9-10,12-13,16H,4-8,11,14-15H2,1-3H3
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| InChIKey |
AVOLBYOSCILFLL-UHFFFAOYSA-N
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| Synonyms |
Butyl 2-ethylhexyl phthalate; 85-69-8; 1,2-Benzenedicarboxylic acid, butyl 2-ethylhexyl ester; 1-O-butyl 2-O-(2-ethylhexyl) benzene-1,2-dicarboxylate; Phthalic acid, butyl 2-ethylhexyl ester; 40AV6S4MYV; Butyl 2-ethylhexyl phthalate(Technical); 1,2-Benzenedicarboxylicacid, 1-butyl 2-(2-ethylhexyl) ester; 1,2-Benzenedicarboxylic acid, 1-butyl 2-(2-ethylhexyl) ester; 2-ETHYLHEXYL BUTYL PHTHALATE; UNII-40AV6S4MYV; HSDB 5251; EINECS 201-623-2; DSSTox_CID_6519; DSSTox_RID_78133; DSSTox_GSID_26519; SCHEMBL231235; CHEMBL3188746; DTXSID8026519; CHEBI:191077; Tox21_200061; CAS-85-69-8; 1-Butyl 2-(2-ethylhexyl) phthalate #; NCGC00248509-01; NCGC00257615-01; Phthalic acid, butyl(2-ethylhexyl) ester; 2-ETHYLHEXYL BUTYL PHTHALATE [HSDB]; Phthalic acid 1-butyl 2-(2-ethylhexyl) ester; Q27258316
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|
| CAS | 85-69-8 | |
| PubChem CID | 6818 | |
| ChEMBL ID | CHEMBL3188746 |
*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: | 5.6 |
| 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: | -4.601 | MDCK Permeability: | 0.00002140 |
| Pgp-inhibitor: | 0.96 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.002 | 20% Bioavailability (F20%): | 0.991 |
| 30% Bioavailability (F30%): | 0.989 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.024 | Plasma Protein Binding (PPB): | 98.48% |
| Volume Distribution (VD): | 1.1 | Fu: | 1.43% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.683 | CYP1A2-substrate: | 0.371 |
| CYP2C19-inhibitor: | 0.856 | CYP2C19-substrate: | 0.064 |
| CYP2C9-inhibitor: | 0.531 | CYP2C9-substrate: | 0.284 |
| CYP2D6-inhibitor: | 0.812 | CYP2D6-substrate: | 0.116 |
| CYP3A4-inhibitor: | 0.766 | CYP3A4-substrate: | 0.111 |
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ADMET: Excretion
| Clearance (CL): | 10.197 | Half-life (T1/2): | 0.197 |
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ADMET: Toxicity
| hERG Blockers: | 0.213 | Human Hepatotoxicity (H-HT): | 0.01 |
| Drug-inuced Liver Injury (DILI): | 0.139 | AMES Toxicity: | 0.004 |
| Rat Oral Acute Toxicity: | 0.003 | Maximum Recommended Daily Dose: | 0.019 |
| Skin Sensitization: | 0.901 | Carcinogencity: | 0.467 |
| Eye Corrosion: | 0.039 | Eye Irritation: | 0.98 |
| Respiratory Toxicity: | 0.056 |
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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 | ||
| ENC000290 |  |
0.768 | D0X4FM |  |
0.392 | ||
| ENC000090 |  |
0.732 | D06ORU |  |
0.372 | ||
| ENC000586 |  |
0.694 | D0K8CI |  |
0.358 | ||
| ENC000544 |  |
0.694 | D0H2SY |  |
0.347 | ||
| ENC001801 |  |
0.675 | D0P5GE |  |
0.340 | ||
| ENC000669 |  |
0.667 | D0N6CR |  |
0.330 | ||
| ENC000158 |  |
0.654 | D0E9WO |  |
0.313 | ||
| ENC000164 |  |
0.621 | D08HQK |  |
0.304 | ||
| ENC000300 |  |
0.603 | D0Q7ZG |  |
0.302 | ||
| ENC001802 |  |
0.602 | D0VL8Q |  |
0.294 | ||