Natural Product: ENC000502

NPs Basic Information

Download MOL File
Name
1-Iododecane
Molecular Formula C10H21I
IUPAC Name*
1-iododecane
SMILES
CCCCCCCCCCI
InChI
InChI=1S/C10H21I/c1-2-3-4-5-6-7-8-9-10-11/h2-10H2,1H3
InChIKey
SKIDNYUZJPMKFC-UHFFFAOYSA-N
Synonyms
1-IODODECANE; 2050-77-3; Decane, 1-iodo-; Decyl iodide; n-Decyl iodide; 1-iodo-decane; EINECS 218-104-1; iododecane; 1-iodanyldecane; 1-Decyl iodide; 1-Iod0decane; 1-Iododecane, 98%; SCHEMBL527258; DTXSID9062142; ZINC2038948; MFCD00001085; AKOS009031584; AS-56656; CS-0196431; FT-0607956; I0494; EN300-19408; D95272; A814620; J-013368; F0001-0726
CAS 2050-77-3
PubChem CID 16314
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

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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

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NPs Physi-Chem Properties

Molecular Weight: 268.18 ALogp: 6.3
HBD: 0 HBA: 0
Rotatable Bonds: 8 Lipinski's rule of five: Rejected
Polar Surface Area: 0.0 Aromatic Rings: 0
Heavy Atoms: 11 QED Weighted: 0.329

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.506 MDCK Permeability: 0.00001320
Pgp-inhibitor: 0.005 Pgp-substrate: 0
Human Intestinal Absorption (HIA): 0.002 20% Bioavailability (F20%): 0.349
30% Bioavailability (F30%): 0.964

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.687 Plasma Protein Binding (PPB): 96.73%
Volume Distribution (VD): 2.383 Fu: 3.44%

ADMET: Metabolism

CYP1A2-inhibitor: 0.918 CYP1A2-substrate: 0.435
CYP2C19-inhibitor: 0.603 CYP2C19-substrate: 0.179
CYP2C9-inhibitor: 0.285 CYP2C9-substrate: 0.911
CYP2D6-inhibitor: 0.101 CYP2D6-substrate: 0.195
CYP3A4-inhibitor: 0.145 CYP3A4-substrate: 0.098

ADMET: Excretion

Clearance (CL): 4.117 Half-life (T1/2): 0.175

ADMET: Toxicity

hERG Blockers: 0.102 Human Hepatotoxicity (H-HT): 0.084
Drug-inuced Liver Injury (DILI): 0.411 AMES Toxicity: 0.049
Rat Oral Acute Toxicity: 0.118 Maximum Recommended Daily Dose: 0.025
Skin Sensitization: 0.854 Carcinogencity: 0.156
Eye Corrosion: 0.995 Eye Irritation: 0.988
Respiratory Toxicity: 0.944
*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.

Similar Compounds*

Compounds similar to EMNPD with top10 similarity:

*Note: the compound similarity was calculated by RDKIT.