NPs Basic Information
|
Name |
Decanal
|
| Molecular Formula | C10H20O | |
| IUPAC Name* |
decanal
|
|
| SMILES |
CCCCCCCCCC=O
|
|
| InChI |
InChI=1S/C10H20O/c1-2-3-4-5-6-7-8-9-10-11/h10H,2-9H2,1H3
|
|
| InChIKey |
KSMVZQYAVGTKIV-UHFFFAOYSA-N
|
|
| Synonyms |
Decanal; Decyl aldehyde; 112-31-2; Capraldehyde; Caprinaldehyde; Decanaldehyde; n-Decyl aldehyde; Capric aldehyde; 1-Decanal; DECALDEHYDE; n-Decanal; n-Decaldehyde; 1-Decyl aldehyde; Aldehyde C10; Decylic aldehyde; Caprinic aldehyde; C-10 aldehyde; FEMA No. 2362; NSC 6087; Aldehyde C-10; 31Z90Q7KQJ; CHEBI:31457; NSC6087; NSC-6087; Decanal (natural); HSDB 288; EINECS 203-957-4; BRN 1362530; decylaldehyde; UNII-31Z90Q7KQJ; AI3-04860; MFCD00007031; DECANAL [FHFI]; DECANAL [INCI]; DECANAL [FCC]; DSSTox_CID_1553; DECALDEHYDE [HSDB]; EC 203-957-4; SCHEMBL2540; WLN: VH9; Decanal, analytical standard; DSSTox_RID_76207; N-decanal (capric aldehyde); decanal (ACD/Name 4.0); DSSTox_GSID_21553; CHEMBL2228377; DTXSID4021553; KSMVZQYAVGTKIV-UHFFFAOYSA-; Decanal, natural, >=97%, FG; Decanal, >=95%, FCC, FG; Decanal, >=98% (GC), liquid; ZINC1693270; Tox21_302656; LMFA06000052; s5376; AKOS000120018; CCG-266266; CS-W013286; HY-W012570; NCGC00256769-01; 112-81-2; CAS-112-31-2; LS-13888; DB-041074; D0032; FT-0631643; EN300-20146; A802551; Q903525; J-002749; Z104477054
|
|
| CAS | 112-31-2 | |
| PubChem CID | 8175 | |
| ChEMBL ID | CHEMBL2228377 |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
|
|
|---|
——————————————————————————————————————————
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: | 156.26 | ALogp: | 3.8 |
| HBD: | 0 | HBA: | 1 |
| Rotatable Bonds: | 8 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 17.1 | Aromatic Rings: | 0 |
| Heavy Atoms: | 11 | QED Weighted: | 0.382 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.551 | MDCK Permeability: | 0.00001860 |
| Pgp-inhibitor: | 0.045 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.003 | 20% Bioavailability (F20%): | 0.993 |
| 30% Bioavailability (F30%): | 0.994 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.993 | Plasma Protein Binding (PPB): | 55.95% |
| Volume Distribution (VD): | 2.03 | Fu: | 27.60% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.82 | CYP1A2-substrate: | 0.498 |
| CYP2C19-inhibitor: | 0.338 | CYP2C19-substrate: | 0.249 |
| CYP2C9-inhibitor: | 0.227 | CYP2C9-substrate: | 0.867 |
| CYP2D6-inhibitor: | 0.064 | CYP2D6-substrate: | 0.226 |
| CYP3A4-inhibitor: | 0.085 | CYP3A4-substrate: | 0.092 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 5.049 | Half-life (T1/2): | 0.456 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.206 | Human Hepatotoxicity (H-HT): | 0.02 |
| Drug-inuced Liver Injury (DILI): | 0.05 | AMES Toxicity: | 0.11 |
| Rat Oral Acute Toxicity: | 0.035 | Maximum Recommended Daily Dose: | 0.026 |
| Skin Sensitization: | 0.966 | Carcinogencity: | 0.401 |
| Eye Corrosion: | 0.993 | Eye Irritation: | 0.98 |
| Respiratory Toxicity: | 0.963 |
——————————————————————————————————————————
*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 |  |
0.912 | D0Z5BC |  |
0.489 | ||
| ENC000606 |  |
0.903 | D05ATI |  |
0.444 | ||
| ENC000277 |  |
0.838 | D0Z5SM |  |
0.393 | ||
| ENC000032 |  |
0.806 | D0O1PH |  |
0.386 | ||
| ENC000455 |  |
0.722 | D0Y8DP |  |
0.385 | ||
| ENC000607 |  |
0.721 | D03ZJE |  |
0.364 | ||
| ENC000273 |  |
0.667 | D0O1TC |  |
0.362 | ||
| ENC000460 |  |
0.639 | D07ILQ |  |
0.358 | ||
| ENC000330 |  |
0.639 | D0XN8C |  |
0.343 | ||
| ENC000317 |  |
0.639 | D0AY9Q |  |
0.327 | ||