NPs Basic Information
|
Name |
2-Tridecanone
|
| Molecular Formula | C13H26O | |
| IUPAC Name* |
tridecan-2-one
|
|
| SMILES |
CCCCCCCCCCCC(=O)C
|
|
| InChI |
InChI=1S/C13H26O/c1-3-4-5-6-7-8-9-10-11-12-13(2)14/h3-12H2,1-2H3
|
|
| InChIKey |
CYIFVRUOHKNECG-UHFFFAOYSA-N
|
|
| Synonyms |
2-TRIDECANONE; Tridecan-2-one; 593-08-8; Methyl undecyl ketone; Mathyl undecyl kepoje; Hendecyl methyl ketone; TRIDECANONE; 2-Tridecankje; Tridecanone-2; Methyl n-undecyl ketone; FEMA No. 3388; NSC 14763; 5Q35VHX26K; CHEBI:77928; NSC-14763; 2-Tridecanone (natural); EINECS 209-784-0; MFCD00008968; UNII-5Q35VHX26K; AI3-04238; 2-Tridecanone, 99%; DSSTox_CID_2070; DSSTox_RID_76479; DSSTox_GSID_22070; 2-TRIDECANONE [FCC]; n-BUTYL-n-OCTYL KETONE; 2-TRIDECANONE [FHFI]; SCHEMBL119126; CHEMBL480097; DTXSID4022070; 2-Tridecanone, >=96%, FG; FEMA 3388; 2-Tridecanone, analytical standard; NSC14763; ZINC1653218; Tox21_301838; LMFA12000058; AKOS009158653; 2-Tridecanone, >=98%, natural, FG; CS-W010527; HY-W009811; Dimethoxy methyldopa hydrochloride(DMMD); NCGC00255260-01; CAS-593-08-8; 2-Tridecanone, purum, >=97.0% (GC); DB-003333; FT-0613458; T0415; D78019; A832256; W-105331; Q27147536; 2TD
|
|
| CAS | 593-08-8 | |
| PubChem CID | 11622 | |
| ChEMBL ID | CHEMBL480097 |
*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: | 198.34 | ALogp: | 5.2 |
| HBD: | 0 | HBA: | 1 |
| Rotatable Bonds: | 10 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 17.1 | Aromatic Rings: | 0 |
| Heavy Atoms: | 14 | QED Weighted: | 0.452 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.613 | MDCK Permeability: | 0.00001400 |
| Pgp-inhibitor: | 0.087 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.005 | 20% Bioavailability (F20%): | 0.998 |
| 30% Bioavailability (F30%): | 0.998 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.942 | Plasma Protein Binding (PPB): | 96.51% |
| Volume Distribution (VD): | 1.189 | Fu: | 2.50% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.76 | CYP1A2-substrate: | 0.442 |
| CYP2C19-inhibitor: | 0.515 | CYP2C19-substrate: | 0.256 |
| CYP2C9-inhibitor: | 0.292 | CYP2C9-substrate: | 0.946 |
| CYP2D6-inhibitor: | 0.039 | CYP2D6-substrate: | 0.258 |
| CYP3A4-inhibitor: | 0.123 | CYP3A4-substrate: | 0.084 |
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ADMET: Excretion
| Clearance (CL): | 4.89 | Half-life (T1/2): | 0.446 |
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ADMET: Toxicity
| hERG Blockers: | 0.134 | Human Hepatotoxicity (H-HT): | 0.017 |
| Drug-inuced Liver Injury (DILI): | 0.162 | AMES Toxicity: | 0.005 |
| Rat Oral Acute Toxicity: | 0.032 | Maximum Recommended Daily Dose: | 0.029 |
| Skin Sensitization: | 0.885 | Carcinogencity: | 0.063 |
| Eye Corrosion: | 0.989 | Eye Irritation: | 0.949 |
| Respiratory Toxicity: | 0.632 |
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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 | ||
| ENC000556 |  |
0.923 | D05ATI |  |
0.536 | ||
| ENC000642 |  |
0.867 | D07ILQ |  |
0.523 | ||
| ENC000265 |  |
0.846 | D0O1PH |  |
0.479 | ||
| ENC000472 |  |
0.773 | D0Z5SM |  |
0.476 | ||
| ENC000102 |  |
0.773 | D0Z5BC |  |
0.442 | ||
| ENC000451 |  |
0.769 | D0XN8C |  |
0.441 | ||
| ENC000260 |  |
0.761 | D05QNO |  |
0.426 | ||
| ENC000494 |  |
0.723 | D03ZJE |  |
0.420 | ||
| ENC000495 |  |
0.714 | D0Y8DP |  |
0.404 | ||
| ENC000270 |  |
0.705 | D0O1TC |  |
0.378 | ||