NPs Basic Information
|
Name |
Dodecanal
|
| Molecular Formula | C12H24O | |
| IUPAC Name* |
dodecanal
|
|
| SMILES |
CCCCCCCCCCCC=O
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|
| InChI |
InChI=1S/C12H24O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h12H,2-11H2,1H3
|
|
| InChIKey |
HFJRKMMYBMWEAD-UHFFFAOYSA-N
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|
| Synonyms |
DODECANAL; Dodecyl aldehyde; Lauraldehyde; 112-54-9; Lauric aldehyde; Lauryl aldehyde; n-Dodecanal; 1-Dodecanal; Dodecanaldehyde; n-Dodecyl aldehyde; Laurinaldehyde; n-Lauraldehyde; Duodecylic aldehyde; 1-Dodecyl aldehyde; n-Dodecylic aldehyde; Dodecylaldehyde; Laurylaldehyde; C-12 aldehyde, lauric; Aldehyde C-12, lauric; C12 aldehyde; Aldehyde C12; FEMA No. 2615; NSC 46128; C-12 lauric aldehyde; C42O120SEF; CHEBI:27836; NSC46128; NSC52196; NSC-46128; WLN: VH11; Lauric aldehyde (natural); EINECS 203-983-6; BRN 1703917; UNII-C42O120SEF; AI3-02459; MFCD00007017; Dodecanal, stabilized; Lauraldehyde (8CI); Dodecyl aldehyde, 92%; EC 203-983-6; LAURALDEHYDE [INCI]; SCHEMBL75196; 4-01-00-03380 (Beilstein Handbook Reference); LAURYL ALDEHYDE [FCC]; LAURYL ALDEHYDE [FHFI]; CHEMBL2228373; DTXSID6021589; FEMA 2615; NSC55212; ZINC1529404; Lauric aldehyde, analytical standard; LMFA06000071; NSC-52196; NSC-55212; AKOS009158429; ZINC585138964; CS-W004301; DODECANAL (STABILIZED WITH BHT); HY-W004301; Lauric aldehyde, natural, >=95%, FG; AS-17277; BP-31126; DB-041098; D0979; FT-0625567; EN300-72275; C02278; D77654; Lauric aldehyde, >=95%, stabilized, FCC, FG; J-002791; J-520425; Q5287808; dodecylaldehyde, dodecanal, lauric aldehyde, lauraldehyde, aldehyde C12
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|
| CAS | 112-54-9 | |
| PubChem CID | 8194 | |
| ChEMBL ID | CHEMBL2228373 |
*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: | 184.32 | ALogp: | 4.9 |
| HBD: | 0 | HBA: | 1 |
| Rotatable Bonds: | 10 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 17.1 | Aromatic Rings: | 0 |
| Heavy Atoms: | 13 | QED Weighted: | 0.355 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.644 | MDCK Permeability: | 0.00001710 |
| Pgp-inhibitor: | 0.046 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.003 | 20% Bioavailability (F20%): | 0.993 |
| 30% Bioavailability (F30%): | 0.998 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.989 | Plasma Protein Binding (PPB): | 74.63% |
| Volume Distribution (VD): | 2.483 | Fu: | 10.23% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.745 | CYP1A2-substrate: | 0.305 |
| CYP2C19-inhibitor: | 0.444 | CYP2C19-substrate: | 0.122 |
| CYP2C9-inhibitor: | 0.279 | CYP2C9-substrate: | 0.898 |
| CYP2D6-inhibitor: | 0.105 | CYP2D6-substrate: | 0.18 |
| CYP3A4-inhibitor: | 0.152 | CYP3A4-substrate: | 0.074 |
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ADMET: Excretion
| Clearance (CL): | 4.147 | Half-life (T1/2): | 0.315 |
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ADMET: Toxicity
| hERG Blockers: | 0.26 | Human Hepatotoxicity (H-HT): | 0.017 |
| Drug-inuced Liver Injury (DILI): | 0.066 | AMES Toxicity: | 0.049 |
| Rat Oral Acute Toxicity: | 0.027 | Maximum Recommended Daily Dose: | 0.027 |
| Skin Sensitization: | 0.969 | Carcinogencity: | 0.257 |
| Eye Corrosion: | 0.993 | Eye Irritation: | 0.971 |
| Respiratory Toxicity: | 0.964 |
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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 | ||
| ENC000275 |  |
0.919 | D05ATI |  |
0.556 | ||
| ENC000607 |  |
0.860 | D0Z5SM |  |
0.492 | ||
| ENC000267 |  |
0.838 | D0O1PH |  |
0.471 | ||
| ENC000510 |  |
0.762 | D07ILQ |  |
0.448 | ||
| ENC000606 |  |
0.757 | D0Z5BC |  |
0.431 | ||
| ENC000475 |  |
0.711 | D0Y8DP |  |
0.418 | ||
| ENC001644 |  |
0.711 | D05QNO |  |
0.417 | ||
| ENC000274 |  |
0.690 | D00AOJ |  |
0.387 | ||
| ENC000273 |  |
0.690 | D0XN8C |  |
0.371 | ||
| ENC000272 |  |
0.690 | D0O1TC |  |
0.370 | ||