NPs Basic Information
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Name |
N,N-Dimethyltetradecylamine
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| Molecular Formula | C16H35N | |
| IUPAC Name* |
N,N-dimethyltetradecan-1-amine
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|
| SMILES |
CCCCCCCCCCCCCCN(C)C
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|
| InChI |
InChI=1S/C16H35N/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17(2)3/h4-16H2,1-3H3
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|
| InChIKey |
SFBHPFQSSDCYSL-UHFFFAOYSA-N
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| Synonyms |
N,N-Dimethyltetradecylamine; 112-75-4; N,N-dimethyltetradecan-1-amine; N,N-Dimethylmyristylamine; DIMETHYL MYRISTAMINE; 1-Tetradecanamine, N,N-dimethyl-; Tetradecyldimethylamine; 1-(Dimethylamino)tetradecane; Dimethyltetradecylamine; Dimethylmyristamine; Dimethylmyristylamine; Myristyldimethylamine; Dimethyl(tetradecyl)amine; N,N-Dimethyl-N-tetradecylamine; Armeen DM 14D; Tetradecylamine, N,N-dimethyl-; Dimethyl-n-tetradecylamine; N,N-Dimethyl-1-tetradecanamine; N,N-Dimethyltetradecanamine; Myristyl dimethyl amine; Genamin 14R302D; Adma 14; IPL 30; NSC 78319; Armine DM14D; tetradecyl dimethylamine; 5E4O85D8T2; NSC-78319; Dimethyl myristylamine; HSDB 2785; N-Tetradecyldimethylamine; EINECS 204-002-4; UNII-5E4O85D8T2; 1-Tetradecanamine, N,N-dimethyly-; Onamine 14; dimethyl-tetradecyl-amine; BARLENE 14S; N,N-dimethyltetradecylamin; BARLENE 14; DSSTox_CID_6927; EC 204-002-4; Tetradecylamine,N-dimethyl-; DSSTox_RID_78258; DSSTox_GSID_26927; dimethylmono-n-tetradecylamine; SCHEMBL108754; 1-Tetradecanamine,N-dimethyl-; N-tetradecyl-N,N-dimethylamine; CHEMBL1886777; DTXSID4026927; N,N-dimethyl-N-tetradecyl amine; N,N-Dimethyl-1-tetradecanamine #; DIMETHYL MYRISTAMINE [HSDB]; DIMETHYL MYRISTAMINE [INCI]; NSC78319; Tox21_202738; MFCD00053736; ZINC38141464; AKOS015914872; NCGC00164288-01; NCGC00260286-01; AS-80853; CAS-112-75-4; CS-0196512; D1844; FT-0629561; F71248; A802644; W-109418; Q24817433; N,N-Dimethyltetradecylamine, technical, >=95% (GC/NT)
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|
| CAS | 112-75-4 | |
| PubChem CID | 8211 | |
| ChEMBL ID | CHEMBL1886777 |
*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: | 241.46 | ALogp: | 6.9 |
| HBD: | 0 | HBA: | 1 |
| Rotatable Bonds: | 13 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 3.2 | Aromatic Rings: | 0 |
| Heavy Atoms: | 17 | QED Weighted: | 0.384 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.667 | MDCK Permeability: | 0.00000919 |
| Pgp-inhibitor: | 0.005 | Pgp-substrate: | 0.003 |
| Human Intestinal Absorption (HIA): | 0.004 | 20% Bioavailability (F20%): | 0.241 |
| 30% Bioavailability (F30%): | 0.987 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.85 | Plasma Protein Binding (PPB): | 86.66% |
| Volume Distribution (VD): | 1.624 | Fu: | 7.62% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.288 | CYP1A2-substrate: | 0.747 |
| CYP2C19-inhibitor: | 0.169 | CYP2C19-substrate: | 0.984 |
| CYP2C9-inhibitor: | 0.03 | CYP2C9-substrate: | 0.664 |
| CYP2D6-inhibitor: | 0.951 | CYP2D6-substrate: | 0.909 |
| CYP3A4-inhibitor: | 0.09 | CYP3A4-substrate: | 0.23 |
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ADMET: Excretion
| Clearance (CL): | 6.261 | Half-life (T1/2): | 0.081 |
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ADMET: Toxicity
| hERG Blockers: | 0.402 | Human Hepatotoxicity (H-HT): | 0.075 |
| Drug-inuced Liver Injury (DILI): | 0.202 | AMES Toxicity: | 0.006 |
| Rat Oral Acute Toxicity: | 0.638 | Maximum Recommended Daily Dose: | 0.033 |
| Skin Sensitization: | 0.951 | Carcinogencity: | 0.062 |
| Eye Corrosion: | 0.998 | Eye Irritation: | 0.773 |
| Respiratory Toxicity: | 0.973 |
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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 | ||
| ENC000266 |  |
0.875 | D0Z5SM |  |
0.594 | ||
| ENC000423 |  |
0.750 | D07ILQ |  |
0.543 | ||
| ENC000739 |  |
0.717 | D05ATI |  |
0.508 | ||
| ENC000379 |  |
0.709 | D00AOJ |  |
0.494 | ||
| ENC000422 |  |
0.692 | D00FGR |  |
0.482 | ||
| ENC000426 |  |
0.679 | D0O1PH |  |
0.425 | ||
| ENC000425 |  |
0.679 | D05QNO |  |
0.391 | ||
| ENC000489 |  |
0.678 | D0P1RL |  |
0.368 | ||
| ENC000809 |  |
0.678 | D0T9TJ |  |
0.352 | ||
| ENC000427 |  |
0.672 | D0Y8DP |  |
0.328 | ||