Natural Product: ENC000472

NPs Basic Information

Download MOL File
Name
Dodecanamide
Molecular Formula C12H25NO
IUPAC Name*
dodecanamide
SMILES
CCCCCCCCCCCC(=O)N
InChI
InChI=1S/C12H25NO/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H2,13,14)
InChIKey
ILRSCQWREDREME-UHFFFAOYSA-N
Synonyms
DODECANAMIDE; Lauramide; 1120-16-7; Dodecylamide; Lauric amide; Lauryl amide; Dodecamide; Amide KK; Lauric acid amide; Dodecanoic acid amide; NSC 889; NSC-889; 3BD22052MO; NSC-26630; EINECS 214-298-7; NSC 26630; Lauroylamide; n-dodecanamide; UNII-3BD22052MO; Dodecylacid amide; Diamide Y; LAURAMIDE [INCI]; SCHEMBL42192; NSC889; DTXSID5022146; SCHEMBL11355406; CHEBI:34726; BAA12016; NSC26630; ZINC1587675; LMFA08010001; MFCD00025532; AKOS006228958; FS-4114; DB-041030; CS-0206349; FT-0625579; L0077; D91239; A925590; Q27116246
CAS 1120-16-7
PubChem CID 14256
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Lipids and lipid-like mol
      • Class: Fatty Acyls
        • Subclass: Fatty amides
          • Direct Parent: Fatty amides

ClassyFire Version 1.0
PMID:27867422

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 Content

*Note: The vaules in Content Percentage are calculated by dividing the content value by the maximum content value in NP Content.
**Note: The units with different NP content, due to their incomparable values, are separated into different tables.

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: 199.33 ALogp: 3.5
HBD: 1 HBA: 1
Rotatable Bonds: 10 Lipinski's rule of five: Accepted
Polar Surface Area: 43.1 Aromatic Rings: 0
Heavy Atoms: 14 QED Weighted: 0.528

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.683 MDCK Permeability: 0.00002620
Pgp-inhibitor: 0.016 Pgp-substrate: 0.004
Human Intestinal Absorption (HIA): 0.002 20% Bioavailability (F20%): 0.847
30% Bioavailability (F30%): 0.979

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.992 Plasma Protein Binding (PPB): 95.44%
Volume Distribution (VD): 0.696 Fu: 4.28%

ADMET: Metabolism

CYP1A2-inhibitor: 0.858 CYP1A2-substrate: 0.422
CYP2C19-inhibitor: 0.384 CYP2C19-substrate: 0.068
CYP2C9-inhibitor: 0.317 CYP2C9-substrate: 0.804
CYP2D6-inhibitor: 0.019 CYP2D6-substrate: 0.108
CYP3A4-inhibitor: 0.09 CYP3A4-substrate: 0.062

ADMET: Excretion

Clearance (CL): 6.235 Half-life (T1/2): 0.188

ADMET: Toxicity

hERG Blockers: 0.16 Human Hepatotoxicity (H-HT): 0.028
Drug-inuced Liver Injury (DILI): 0.044 AMES Toxicity: 0.011
Rat Oral Acute Toxicity: 0.025 Maximum Recommended Daily Dose: 0.014
Skin Sensitization: 0.805 Carcinogencity: 0.074
Eye Corrosion: 0.13 Eye Irritation: 0.936
Respiratory Toxicity: 0.046
*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
ENC000722 0.846 D05ATI 0.536
ENC000102 0.773 D07ILQ 0.523
ENC000399 0.773 D0O1PH 0.500
ENC000688 0.765 D0Z5SM 0.476
ENC000260 0.723 D0Z5BC 0.442
ENC000556 0.705 D0XN8C 0.441
ENC000270 0.705 D03ZJE 0.420
ENC002845 0.698 D0Y8DP 0.404
ENC000687 0.692 D05QNO 0.403
ENC001646 0.684 D0O1TC 0.378
*Note: the compound similarity was calculated by RDKIT.