NPs Basic Information
|
Name |
Phthalic acid, methyl 2-pentyl ester
|
| Molecular Formula | C14H18O4 | |
| IUPAC Name* |
1-O-methyl 2-O-pentan-2-yl benzene-1,2-dicarboxylate
|
|
| SMILES |
CCCC(C)OC(=O)C1=CC=CC=C1C(=O)OC
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|
| InChI |
InChI=1S/C14H18O4/c1-4-7-10(2)18-14(16)12-9-6-5-8-11(12)13(15)17-3/h5-6,8-10H,4,7H2,1-3H3
|
|
| InChIKey |
YTHPHGWTOWIKBU-UHFFFAOYSA-N
|
|
| Synonyms |
Phthalic acid, methyl 2-pentyl ester
|
|
| CAS | NA | |
| PubChem CID | 6424485 | |
| 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: | 250.29 | ALogp: | 2.9 |
| HBD: | 0 | HBA: | 4 |
| Rotatable Bonds: | 7 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 52.6 | Aromatic Rings: | 1 |
| Heavy Atoms: | 18 | QED Weighted: | 0.749 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.438 | MDCK Permeability: | 0.00003330 |
| Pgp-inhibitor: | 0.294 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.002 | 20% Bioavailability (F20%): | 0.084 |
| 30% Bioavailability (F30%): | 0.973 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.16 | Plasma Protein Binding (PPB): | 89.10% |
| Volume Distribution (VD): | 1.203 | Fu: | 3.60% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.894 | CYP1A2-substrate: | 0.752 |
| CYP2C19-inhibitor: | 0.886 | CYP2C19-substrate: | 0.206 |
| CYP2C9-inhibitor: | 0.757 | CYP2C9-substrate: | 0.864 |
| CYP2D6-inhibitor: | 0.134 | CYP2D6-substrate: | 0.184 |
| CYP3A4-inhibitor: | 0.297 | CYP3A4-substrate: | 0.161 |
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ADMET: Excretion
| Clearance (CL): | 11.705 | Half-life (T1/2): | 0.536 |
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ADMET: Toxicity
| hERG Blockers: | 0.022 | Human Hepatotoxicity (H-HT): | 0.034 |
| Drug-inuced Liver Injury (DILI): | 0.808 | AMES Toxicity: | 0.008 |
| Rat Oral Acute Toxicity: | 0.003 | Maximum Recommended Daily Dose: | 0.015 |
| Skin Sensitization: | 0.35 | Carcinogencity: | 0.031 |
| Eye Corrosion: | 0.024 | Eye Irritation: | 0.98 |
| Respiratory Toxicity: | 0.037 |
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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 | ||
| ENC000299 |  |
0.642 | D0GY5Z |  |
0.355 | ||
| ENC001027 |  |
0.635 | D06LYG |  |
0.348 | ||
| ENC001356 |  |
0.611 | D0S5CU |  |
0.333 | ||
| ENC003076 |  |
0.586 | D08JIV |  |
0.326 | ||
| ENC001802 |  |
0.554 | D0I2WV |  |
0.326 | ||
| ENC000586 |  |
0.552 | D0B7OD |  |
0.324 | ||
| ENC000154 |  |
0.550 | D05OFX |  |
0.320 | ||
| ENC001800 |  |
0.527 | D04OSE |  |
0.318 | ||
| ENC000300 |  |
0.523 | D0G2MH |  |
0.313 | ||
| ENC004744 |  |
0.515 | D0Y0JH |  |
0.308 | ||