NPs Basic Information
|
Name |
Nonadecane
|
| Molecular Formula | C19H40 | |
| IUPAC Name* |
nonadecane
|
|
| SMILES |
CCCCCCCCCCCCCCCCCCC
|
|
| InChI |
InChI=1S/C19H40/c1-3-5-7-9-11-13-15-17-19-18-16-14-12-10-8-6-4-2/h3-19H2,1-2H3
|
|
| InChIKey |
LQERIDTXQFOHKA-UHFFFAOYSA-N
|
|
| Synonyms |
NONADECANE; n-Nonadecane; 629-92-5; Nonadekan; NMY21D3Y5T; CH3-[CH2]17-CH3; MFCD00009012; NSC-77136; n-Nonadecane 10000 microg/mL in Dichloromethane; Nonadecane, analytical standard; C19H40; UNII-NMY21D3Y5T; nonadecan; N-NONADECANE, 99%; Nonadecane,(S); EINECS 211-116-8; Nonadecane, 99%; NSC 77136; ISTD; NONADECANE, N-; AI3-36122; bmse000764; QSPL 079; DTXSID9047170; CHEBI:32927; HSDB 8349; NSC77136; ZINC8398603; LMFA11000578; STK032371; AKOS000487358; AS-56223; FT-0673031; N0282; S0291; D91667; AN-329/40543671; Q150911; 5DFF1F48-853A-4CE2-852C-81C871EF1DA6
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|
| CAS | 629-92-5 | |
| PubChem CID | 12401 | |
| 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: | 268.5 | ALogp: | 9.9 |
| HBD: | 0 | HBA: | 0 |
| Rotatable Bonds: | 16 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 0.0 | Aromatic Rings: | 0 |
| Heavy Atoms: | 19 | QED Weighted: | 0.247 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.92 | MDCK Permeability: | 0.00000671 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.002 | 20% Bioavailability (F20%): | 0.233 |
| 30% Bioavailability (F30%): | 0.999 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.049 | Plasma Protein Binding (PPB): | 98.42% |
| Volume Distribution (VD): | 4.189 | Fu: | 1.40% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.137 | CYP1A2-substrate: | 0.173 |
| CYP2C19-inhibitor: | 0.286 | CYP2C19-substrate: | 0.064 |
| CYP2C9-inhibitor: | 0.07 | CYP2C9-substrate: | 0.956 |
| CYP2D6-inhibitor: | 0.269 | CYP2D6-substrate: | 0.043 |
| CYP3A4-inhibitor: | 0.182 | CYP3A4-substrate: | 0.034 |
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ADMET: Excretion
| Clearance (CL): | 4.467 | Half-life (T1/2): | 0.04 |
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ADMET: Toxicity
| hERG Blockers: | 0.279 | Human Hepatotoxicity (H-HT): | 0.006 |
| Drug-inuced Liver Injury (DILI): | 0.309 | AMES Toxicity: | 0.007 |
| Rat Oral Acute Toxicity: | 0.028 | Maximum Recommended Daily Dose: | 0.034 |
| Skin Sensitization: | 0.96 | Carcinogencity: | 0.029 |
| Eye Corrosion: | 0.995 | Eye Irritation: | 0.933 |
| Respiratory Toxicity: | 0.443 |
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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 | ||
| ENC000285 |  |
0.948 | D00AOJ |  |
0.694 | ||
| ENC000400 |  |
0.945 | D07ILQ |  |
0.597 | ||
| ENC000430 |  |
0.902 | D00FGR |  |
0.566 | ||
| ENC000427 |  |
0.891 | D0Z5SM |  |
0.535 | ||
| ENC000432 |  |
0.859 | D05ATI |  |
0.457 | ||
| ENC000379 |  |
0.836 | D0O1PH |  |
0.440 | ||
| ENC000527 |  |
0.833 | D00STJ |  |
0.420 | ||
| ENC000521 |  |
0.833 | D0T9TJ |  |
0.417 | ||
| ENC000429 |  |
0.833 | D00MLW |  |
0.390 | ||
| ENC000284 |  |
0.833 | D0P1RL |  |
0.340 | ||