Natural Product: ENC000429

NPs Basic Information

Download MOL File
Name
1-Iodooctadecane
Molecular Formula C18H37I
IUPAC Name*
1-iodooctadecane
SMILES
CCCCCCCCCCCCCCCCCCI
InChI
InChI=1S/C18H37I/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h2-18H2,1H3
InChIKey
ZNJOCVLVYVOUGB-UHFFFAOYSA-N
Synonyms
1-IODOOCTADECANE; Octadecyl iodide; 629-93-6; Stearyl iodide; Octadecane, 1-iodo-; n-Octadecyl iodide; K8J7D7A7XG; NSC-5544; iodooctadecane; octadecyliodide; Octadecyljodid; NSC 5544; EINECS 211-117-3; 1-Iodooctadecane, 95%; UNII-K8J7D7A7XG; SCHEMBL226201; DTXSID7060881; NSC5544; ZINC6920368; MFCD00001090; AKOS015839785; AS-56768; CS-0179367; FT-0607967; I0065; D91071; W-104944
CAS 629-93-6
PubChem CID 12402
ChEMBL ID NA
*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: 380.4 ALogp: 10.7
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: 0.143

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.934 MDCK Permeability: 0.00000728
Pgp-inhibitor: 0 Pgp-substrate: 0
Human Intestinal Absorption (HIA): 0.002 20% Bioavailability (F20%): 0.138
30% Bioavailability (F30%): 0.993

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.032 Plasma Protein Binding (PPB): 98.84%
Volume Distribution (VD): 3.696 Fu: 1.17%

ADMET: Metabolism

CYP1A2-inhibitor: 0.147 CYP1A2-substrate: 0.18
CYP2C19-inhibitor: 0.3 CYP2C19-substrate: 0.059
CYP2C9-inhibitor: 0.065 CYP2C9-substrate: 0.949
CYP2D6-inhibitor: 0.237 CYP2D6-substrate: 0.069
CYP3A4-inhibitor: 0.18 CYP3A4-substrate: 0.039

ADMET: Excretion

Clearance (CL): 4.081 Half-life (T1/2): 0.04

ADMET: Toxicity

hERG Blockers: 0.257 Human Hepatotoxicity (H-HT): 0.039
Drug-inuced Liver Injury (DILI): 0.609 AMES Toxicity: 0.028
Rat Oral Acute Toxicity: 0.063 Maximum Recommended Daily Dose: 0.032
Skin Sensitization: 0.955 Carcinogencity: 0.054
Eye Corrosion: 0.996 Eye Irritation: 0.952
Respiratory Toxicity: 0.863
*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
ENC000380 0.891 D00AOJ 0.694
ENC000527 0.833 D07ILQ 0.597
ENC000428 0.833 D00FGR 0.548
ENC000521 0.833 D0Z5SM 0.535
ENC000284 0.833 D05ATI 0.457
ENC000745 0.794 D0O1PH 0.440
ENC000285 0.794 D00STJ 0.420
ENC000486 0.783 D0T9TJ 0.354
ENC000400 0.783 D0P1RL 0.340
ENC001124 0.769 D00MLW 0.324
*Note: the compound similarity was calculated by RDKIT.