NPs Basic Information
|
Name |
2,4-Dimethylbenzaldehyde
|
| Molecular Formula | C9H10O | |
| IUPAC Name* |
2,4-dimethylbenzaldehyde
|
|
| SMILES |
CC1=CC(=C(C=C1)C=O)C
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|
| InChI |
InChI=1S/C9H10O/c1-7-3-4-9(6-10)8(2)5-7/h3-6H,1-2H3
|
|
| InChIKey |
GISVICWQYMUPJF-UHFFFAOYSA-N
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|
| Synonyms |
2,4-Dimethylbenzaldehyde; 15764-16-6; Benzaldehyde, 2,4-dimethyl-; 2,4-dimethyl benzaldehyde; 2,4-Xylylaldehyde; 1-Formyl-2,4-dimethylbenzene; 2,4-Dimethylbenzenecarboxaldehyde; 2,4-dimethyl-benzaldehyde; FEMA No. 3427; m-Xylene-4-carboxaldehyde; I06YU18H4A; MFCD00003340; UNII-I06YU18H4A; m-Xylylaldehyde; 2,4-TRIMETHYL BENZALDEHYDE; EINECS 239-856-7; 2,3-Dimethybenzaldehyde; SCHEMBL95501; FEMA 3427; DTXSID60166297; CHEBI:178624; 2,4-Dimethylbenzaldehyde, >=90%; AMY37066; ZINC1850617; NSC804813; STL185603; AKOS000120288; AC-3324; CS-W011068; NSC-804813; 2,4-DIMETHYLBENZALDEHYDE [FHFI]; DS-15791; SY004505; DB-023755; D2392; FT-0637272; FT-0652948; EN300-20657; 2,4-Dimethylbenzaldehyde, technical grade, 90%; A809861; W-108000; Q27280189; 2,4-Dimethylbenzaldehyde, Vetec(TM) reagent grade, 95%; Z104479608
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|
| CAS | 15764-16-6 | |
| PubChem CID | 61814 | |
| 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: | 134.17 | ALogp: | 2.5 |
| HBD: | 0 | HBA: | 1 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 17.1 | Aromatic Rings: | 1 |
| Heavy Atoms: | 10 | QED Weighted: | 0.54 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.361 | MDCK Permeability: | 0.00002460 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.028 |
| Human Intestinal Absorption (HIA): | 0.004 | 20% Bioavailability (F20%): | 0.003 |
| 30% Bioavailability (F30%): | 0.003 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.988 | Plasma Protein Binding (PPB): | 84.81% |
| Volume Distribution (VD): | 1.123 | Fu: | 14.99% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.928 | CYP1A2-substrate: | 0.925 |
| CYP2C19-inhibitor: | 0.607 | CYP2C19-substrate: | 0.781 |
| CYP2C9-inhibitor: | 0.132 | CYP2C9-substrate: | 0.67 |
| CYP2D6-inhibitor: | 0.018 | CYP2D6-substrate: | 0.863 |
| CYP3A4-inhibitor: | 0.05 | CYP3A4-substrate: | 0.366 |
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ADMET: Excretion
| Clearance (CL): | 5.273 | Half-life (T1/2): | 0.595 |
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ADMET: Toxicity
| hERG Blockers: | 0.028 | Human Hepatotoxicity (H-HT): | 0.019 |
| Drug-inuced Liver Injury (DILI): | 0.097 | AMES Toxicity: | 0.172 |
| Rat Oral Acute Toxicity: | 0.029 | Maximum Recommended Daily Dose: | 0.436 |
| Skin Sensitization: | 0.309 | Carcinogencity: | 0.386 |
| Eye Corrosion: | 0.986 | Eye Irritation: | 0.997 |
| Respiratory Toxicity: | 0.969 |
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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 | ||
| ENC000552 |  |
0.742 | D06GIP |  |
0.366 | ||
| ENC000180 |  |
0.545 | D0E9CD |  |
0.326 | ||
| ENC001334 |  |
0.459 | D05VIX |  |
0.316 | ||
| ENC000498 |  |
0.459 | D01PJR |  |
0.280 | ||
| ENC000414 |  |
0.444 | D0X0RI |  |
0.265 | ||
| ENC001744 |  |
0.442 | D01PZD |  |
0.258 | ||
| ENC000239 |  |
0.400 | D03WEX |  |
0.257 | ||
| ENC000734 |  |
0.385 | D02WCI |  |
0.241 | ||
| ENC000172 |  |
0.385 | D0X4RN |  |
0.237 | ||
| ENC000696 |  |
0.385 | D0T3NY |  |
0.236 | ||