Natural Product: ENC000542

NPs Basic Information

Download MOL File
Name
1-Iodononane
Molecular Formula C9H19I
IUPAC Name*
1-iodononane
SMILES
CCCCCCCCCI
InChI
InChI=1S/C9H19I/c1-2-3-4-5-6-7-8-9-10/h2-9H2,1H3
InChIKey
OGSJMFCWOUHXHN-UHFFFAOYSA-N
Synonyms
1-Iodononane; 4282-42-2; Nonyl iodide; n-Nonyl iodide; Nonane, 1-iodo-; 1-n-Nonyl iodide; V528UR3HZE; NSC-5520; 1-Iodononane (Stabilized with Copper); IODONONANE; 1-iodo-n-nonane; Nonane,1-iodo-; NSC 5520; EINECS 224-286-3; 1-Iodononane, 95%; UNII-V528UR3HZE; DSSTox_CID_29157; DSSTox_RID_83376; DSSTox_GSID_49301; SCHEMBL873434; CHEMBL3184063; DTXSID6049301; NSC5520; Nonyl iodide (stabilzed over Cu); 1-Iodononane (stabilized over Cu); ZINC1686992; Tox21_202833; BBL011365; MFCD00001107; STL146462; AKOS005720905; NCGC00260379-01; AS-56404; CAS-4282-42-2; CS-0179369; FT-0607966; I0493; EN300-19869; D91171; A826017; J-802258; 6683-07-4
CAS 4282-42-2
PubChem CID 20275
ChEMBL ID CHEMBL3184063
*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: 254.15 ALogp: 5.8
HBD: 0 HBA: 0
Rotatable Bonds: 7 Lipinski's rule of five: Rejected
Polar Surface Area: 0.0 Aromatic Rings: 0
Heavy Atoms: 10 QED Weighted: 0.349

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.442 MDCK Permeability: 0.00001410
Pgp-inhibitor: 0.002 Pgp-substrate: 0
Human Intestinal Absorption (HIA): 0.002 20% Bioavailability (F20%): 0.369
30% Bioavailability (F30%): 0.956

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.845 Plasma Protein Binding (PPB): 96.02%
Volume Distribution (VD): 2.117 Fu: 5.18%

ADMET: Metabolism

CYP1A2-inhibitor: 0.95 CYP1A2-substrate: 0.55
CYP2C19-inhibitor: 0.613 CYP2C19-substrate: 0.243
CYP2C9-inhibitor: 0.33 CYP2C9-substrate: 0.9
CYP2D6-inhibitor: 0.081 CYP2D6-substrate: 0.239
CYP3A4-inhibitor: 0.11 CYP3A4-substrate: 0.11

ADMET: Excretion

Clearance (CL): 4.212 Half-life (T1/2): 0.213

ADMET: Toxicity

hERG Blockers: 0.081 Human Hepatotoxicity (H-HT): 0.096
Drug-inuced Liver Injury (DILI): 0.386 AMES Toxicity: 0.055
Rat Oral Acute Toxicity: 0.133 Maximum Recommended Daily Dose: 0.025
Skin Sensitization: 0.791 Carcinogencity: 0.188
Eye Corrosion: 0.994 Eye Irritation: 0.989
Respiratory Toxicity: 0.946
*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
ENC000502 0.903 D05ATI 0.442
ENC001240 0.700 D0Z5BC 0.391
ENC000330 0.697 D0Z5SM 0.390
ENC000317 0.697 D0Y8DP 0.380
ENC000493 0.697 D03ZJE 0.359
ENC001237 0.641 D07ILQ 0.354
ENC000455 0.639 D0XN8C 0.338
ENC000473 0.639 D05QNO 0.333
ENC000267 0.639 D0O1PH 0.324
ENC000720 0.639 D0AY9Q 0.321
*Note: the compound similarity was calculated by RDKIT.