NPs Basic Information
|
Name |
Phthalic acid, methyl phenyl ester
|
| Molecular Formula | C15H12O4 | |
| IUPAC Name* |
1-O-methyl 2-O-phenyl benzene-1,2-dicarboxylate
|
|
| SMILES |
COC(=O)C1=CC=CC=C1C(=O)OC2=CC=CC=C2
|
|
| InChI |
InChI=1S/C15H12O4/c1-18-14(16)12-9-5-6-10-13(12)15(17)19-11-7-3-2-4-8-11/h2-10H,1H3
|
|
| InChIKey |
LRMNLUTUDDZZAL-UHFFFAOYSA-N
|
|
| Synonyms |
Phthalic acid, methyl phenyl ester; 24923-62-4; 1,2-Benzenedicarboxylic acid, methyl phenyl ester; SCHEMBL9340558; DTXSID10423706; Phthalic acid 1-methyl 2-phenyl ester
|
|
| CAS | 24923-62-4 | |
| PubChem CID | 6424490 | |
| 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: | 256.25 | ALogp: | 3.1 |
| HBD: | 0 | HBA: | 4 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 52.6 | Aromatic Rings: | 2 |
| Heavy Atoms: | 19 | QED Weighted: | 0.623 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.583 | MDCK Permeability: | 0.00003610 |
| Pgp-inhibitor: | 0.047 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.006 | 20% Bioavailability (F20%): | 0.711 |
| 30% Bioavailability (F30%): | 0.986 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.628 | Plasma Protein Binding (PPB): | 91.35% |
| Volume Distribution (VD): | 0.449 | Fu: | 3.26% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.953 | CYP1A2-substrate: | 0.305 |
| CYP2C19-inhibitor: | 0.935 | CYP2C19-substrate: | 0.068 |
| CYP2C9-inhibitor: | 0.834 | CYP2C9-substrate: | 0.808 |
| CYP2D6-inhibitor: | 0.014 | CYP2D6-substrate: | 0.122 |
| CYP3A4-inhibitor: | 0.047 | CYP3A4-substrate: | 0.162 |
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ADMET: Excretion
| Clearance (CL): | 10.825 | Half-life (T1/2): | 0.626 |
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ADMET: Toxicity
| hERG Blockers: | 0.079 | Human Hepatotoxicity (H-HT): | 0.023 |
| Drug-inuced Liver Injury (DILI): | 0.64 | AMES Toxicity: | 0.009 |
| Rat Oral Acute Toxicity: | 0.005 | Maximum Recommended Daily Dose: | 0.025 |
| Skin Sensitization: | 0.916 | Carcinogencity: | 0.208 |
| Eye Corrosion: | 0.008 | Eye Irritation: | 0.989 |
| Respiratory Toxicity: | 0.101 |
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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 |  |
0.559 | D0Y0JH |  |
0.529 | ||
| ENC001356 |  |
0.484 | D0L5PO |  |
0.500 | ||
| ENC001804 |  |
0.471 | D04DXN |  |
0.493 | ||
| ENC000302 |  |
0.452 | D08GJO |  |
0.439 | ||
| ENC001428 |  |
0.431 | D0G1VX |  |
0.423 | ||
| ENC000077 |  |
0.423 | D03XYW |  |
0.419 | ||
| ENC000154 |  |
0.420 | D0W9WF |  |
0.390 | ||
| ENC000093 |  |
0.418 | D02IHW |  |
0.390 | ||
| ENC000104 |  |
0.400 | D08FTG |  |
0.373 | ||
| ENC000303 |  |
0.400 | D07HQC |  |
0.367 | ||