NPs Basic Information
|
Name |
1-Chlorooctadecane
|
| Molecular Formula | C18H37Cl | |
| IUPAC Name* |
1-chlorooctadecane
|
|
| SMILES |
CCCCCCCCCCCCCCCCCCCl
|
|
| InChI |
InChI=1S/C18H37Cl/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h2-18H2,1H3
|
|
| InChIKey |
VUQPJRPDRDVQMN-UHFFFAOYSA-N
|
|
| Synonyms |
1-CHLOROOCTADECANE; 3386-33-2; Octadecyl chloride; Octadecane, 1-chloro-; n-Octadecyl chloride; Stearyl chloride; Chlorooctadecane; Octadecane, chloro-; 73H8VD533I; NSC-5543; 1-Chloroctadecane; NSC 5543; EINECS 222-207-7; chloroctadecyl; stearylchloride; UNII-73H8VD533I; AI3-28591; 1-chloro-octadecane; 1-chloranyloctadecane; DSSTox_CID_7536; 1-Chlorooctadecane, 96%; EC 222-207-7; SCHEMBL7496; 1-OCTADECYL CHLORIDE; DSSTox_RID_78494; DSSTox_GSID_27536; CHEMBL3187568; DTXSID3027536; NSC5543; J595I; Tox21_202998; MFCD00000960; ZINC60003888; AKOS009031592; 1-Chlorooctadecane, analytical standard; CS-W014556; NCGC00260543-01; CAS-3386-33-2; DB-048506; FT-0634816; EN300-19888; A821964; J-504534; Q27266182; 1-Chlorooctadecane 10000 microg/mL in Dichloromethane
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|
| CAS | 3386-33-2 | |
| PubChem CID | 18815 | |
| ChEMBL ID | CHEMBL3187568 |
*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: | 288.9 | ALogp: | 10.1 |
| 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: | 0.202 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.849 | MDCK Permeability: | 0.00000815 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.003 | 20% Bioavailability (F20%): | 0.037 |
| 30% Bioavailability (F30%): | 0.998 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.022 | Plasma Protein Binding (PPB): | 99.31% |
| Volume Distribution (VD): | 4.499 | Fu: | 1.22% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.149 | CYP1A2-substrate: | 0.177 |
| CYP2C19-inhibitor: | 0.294 | CYP2C19-substrate: | 0.06 |
| CYP2C9-inhibitor: | 0.072 | CYP2C9-substrate: | 0.953 |
| CYP2D6-inhibitor: | 0.317 | CYP2D6-substrate: | 0.062 |
| CYP3A4-inhibitor: | 0.18 | CYP3A4-substrate: | 0.042 |
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ADMET: Excretion
| Clearance (CL): | 4.34 | Half-life (T1/2): | 0.077 |
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ADMET: Toxicity
| hERG Blockers: | 0.244 | Human Hepatotoxicity (H-HT): | 0.039 |
| Drug-inuced Liver Injury (DILI): | 0.55 | AMES Toxicity: | 0.028 |
| Rat Oral Acute Toxicity: | 0.056 | Maximum Recommended Daily Dose: | 0.041 |
| Skin Sensitization: | 0.949 | Carcinogencity: | 0.068 |
| Eye Corrosion: | 0.99 | Eye Irritation: | 0.966 |
| Respiratory Toxicity: | 0.819 |
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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 | ||
| ENC000428 |  |
0.833 | D00AOJ |  |
0.694 | ||
| ENC000429 |  |
0.833 | D07ILQ |  |
0.597 | ||
| ENC000521 |  |
0.833 | D00FGR |  |
0.548 | ||
| ENC000284 |  |
0.833 | D0Z5SM |  |
0.535 | ||
| ENC000285 |  |
0.794 | D05ATI |  |
0.457 | ||
| ENC000745 |  |
0.794 | D0O1PH |  |
0.440 | ||
| ENC000400 |  |
0.783 | D00STJ |  |
0.420 | ||
| ENC000486 |  |
0.783 | D0T9TJ |  |
0.354 | ||
| ENC000262 |  |
0.773 | D0P1RL |  |
0.340 | ||
| ENC001124 |  |
0.769 | D00MLW |  |
0.324 | ||