Natural Product: ENC000380

NPs Basic Information

Download MOL File
Name
1-Iodohexadecane
Molecular Formula C16H33I
IUPAC Name*
1-iodohexadecane
SMILES
CCCCCCCCCCCCCCCCI
InChI
InChI=1S/C16H33I/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h2-16H2,1H3
InChIKey
KMWHQYDMBYABKL-UHFFFAOYSA-N
Synonyms
1-IODOHEXADECANE; 544-77-4; Cetyl iodide; Hexadecyl iodide; Hexadecane, 1-iodo-; Hexadecane, iodo-; 1-iodo-hexadecane; 40474-98-4; JO95X48M8O; 1-Iodo-Hexadecan; UNII-JO95X48M8O; Cetyljodid; n-Hexadecyl iodide; 1-iodanylhexadecane; EINECS 208-879-4; DSSTox_CID_29273; DSSTox_RID_83392; DSSTox_GSID_49317; SCHEMBL562180; CHEMBL1233571; DTXSID0049317; ZINC6845604; Tox21_202845; MFCD00001089; STL280435; AKOS006029121; NCGC00260391-01; CAS-544-77-4; CS-0179397; FT-0607962; I0408; 1-Iodohexadecane contains copper as stabilizer; D91141; A830208; 1-Iodohexadecane, contains copper as stabilizer, 95%; Q27281601
CAS 544-77-4
PubChem CID 11007
ChEMBL ID CHEMBL1233571
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organohalogen compounds
      • Class: Organoiodides
        • Subclass: No Rank at Level Subclass
          • Direct Parent: Organoiodides

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: 352.34 ALogp: 9.6
HBD: 0 HBA: 0
Rotatable Bonds: 14 Lipinski's rule of five: Rejected
Polar Surface Area: 0.0 Aromatic Rings: 0
Heavy Atoms: 17 QED Weighted: 0.182

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.828 MDCK Permeability: 0.00000859
Pgp-inhibitor: 0.001 Pgp-substrate: 0
Human Intestinal Absorption (HIA): 0.002 20% Bioavailability (F20%): 0.174
30% Bioavailability (F30%): 0.989

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.06 Plasma Protein Binding (PPB): 98.74%
Volume Distribution (VD): 3.441 Fu: 1.27%

ADMET: Metabolism

CYP1A2-inhibitor: 0.254 CYP1A2-substrate: 0.193
CYP2C19-inhibitor: 0.372 CYP2C19-substrate: 0.063
CYP2C9-inhibitor: 0.088 CYP2C9-substrate: 0.942
CYP2D6-inhibitor: 0.268 CYP2D6-substrate: 0.085
CYP3A4-inhibitor: 0.188 CYP3A4-substrate: 0.049

ADMET: Excretion

Clearance (CL): 3.996 Half-life (T1/2): 0.057

ADMET: Toxicity

hERG Blockers: 0.228 Human Hepatotoxicity (H-HT): 0.047
Drug-inuced Liver Injury (DILI): 0.574 AMES Toxicity: 0.034
Rat Oral Acute Toxicity: 0.076 Maximum Recommended Daily Dose: 0.03
Skin Sensitization: 0.948 Carcinogencity: 0.07
Eye Corrosion: 0.996 Eye Irritation: 0.964
Respiratory Toxicity: 0.906
*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
ENC000429 0.891 D07ILQ 0.627
ENC001240 0.816 D00AOJ 0.611
ENC000427 0.815 D0Z5SM 0.585
ENC000082 0.815 D00FGR 0.550
ENC000400 0.772 D05ATI 0.500
ENC000283 0.772 D0O1PH 0.456
ENC000486 0.772 D00STJ 0.370
ENC000426 0.759 D0P1RL 0.364
ENC000379 0.759 D0T9TJ 0.349
ENC000488 0.746 D05QNO 0.347
*Note: the compound similarity was calculated by RDKIT.