NPs Basic Information
|
Name |
2,4-Dimethylpentanal
|
| Molecular Formula | C7H14O | |
| IUPAC Name* |
2,4-dimethylpentanal
|
|
| SMILES |
CC(C)CC(C)C=O
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|
| InChI |
InChI=1S/C7H14O/c1-6(2)4-7(3)5-8/h5-7H,4H2,1-3H3
|
|
| InChIKey |
GPTMCJMLSOIYGU-UHFFFAOYSA-N
|
|
| Synonyms |
2,4-DIMETHYLPENTANAL; 27944-79-2; Pentanal, 2,4-dimethyl-; Valeraldehyde, 2,4-dimethyl-; 5DE7YF56LC; NSC-523741; NSC523741; Pentanal,4-dimethyl-; Valeraldehyde,4-dimethyl-; UNII-5DE7YF56LC; SCHEMBL195346; MFCD00798593; AKOS013991994; NSC 523741; CS-0238577; EN300-197790
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|
| CAS | 27944-79-2 | |
| PubChem CID | 34072 | |
| 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: | 114.19 | ALogp: | 1.9 |
| HBD: | 0 | HBA: | 1 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 17.1 | Aromatic Rings: | 0 |
| Heavy Atoms: | 8 | QED Weighted: | 0.515 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.311 | MDCK Permeability: | 0.00003050 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.004 | 20% Bioavailability (F20%): | 0.058 |
| 30% Bioavailability (F30%): | 0.193 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.987 | Plasma Protein Binding (PPB): | 45.84% |
| Volume Distribution (VD): | 2.717 | Fu: | 63.94% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.316 | CYP1A2-substrate: | 0.359 |
| CYP2C19-inhibitor: | 0.036 | CYP2C19-substrate: | 0.811 |
| CYP2C9-inhibitor: | 0.029 | CYP2C9-substrate: | 0.644 |
| CYP2D6-inhibitor: | 0.015 | CYP2D6-substrate: | 0.277 |
| CYP3A4-inhibitor: | 0.057 | CYP3A4-substrate: | 0.25 |
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ADMET: Excretion
| Clearance (CL): | 11.151 | Half-life (T1/2): | 0.756 |
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ADMET: Toxicity
| hERG Blockers: | 0.034 | Human Hepatotoxicity (H-HT): | 0.027 |
| Drug-inuced Liver Injury (DILI): | 0.211 | AMES Toxicity: | 0.013 |
| Rat Oral Acute Toxicity: | 0.016 | Maximum Recommended Daily Dose: | 0.035 |
| Skin Sensitization: | 0.958 | Carcinogencity: | 0.046 |
| Eye Corrosion: | 0.991 | Eye Irritation: | 0.995 |
| Respiratory Toxicity: | 0.433 |
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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 | ||
| ENC000470 |  |
0.400 | D00WUF |  |
0.297 | ||
| ENC000505 |  |
0.387 | D0B2OT |  |
0.237 | ||
| ENC005689 |  |
0.387 | D0R1QE |  |
0.224 | ||
| ENC001121 |  |
0.349 | D0ZK8H |  |
0.212 | ||
| ENC000187 |  |
0.324 | D08KVZ |  |
0.183 | ||
| ENC000237 |  |
0.321 | D0YQ5L |  |
0.180 | ||
| ENC000771 |  |
0.313 | D0M1PQ |  |
0.179 | ||
| ENC002451 |  |
0.310 | D04MWJ |  |
0.175 | ||
| ENC001144 |  |
0.300 | D07ZTO |  |
0.175 | ||
| ENC001137 |  |
0.297 | D0A3HB |  |
0.174 | ||