Natural Product: ENC001369

NPs Basic Information

Download MOL File
Name
6-Bromohexanoic acid, 4-hexadecyl ester
Molecular Formula C22H43BrO2
IUPAC Name*
hexadecan-4-yl 6-bromohexanoate
SMILES
CCCCCCCCCCCCC(CCC)OC(=O)CCCCCBr
InChI
InChI=1S/C22H43BrO2/c1-3-5-6-7-8-9-10-11-12-14-18-21(17-4-2)25-22(24)19-15-13-16-20-23/h21H,3-20H2,1-2H3
InChIKey
XXMUXYFPAPTIHD-UHFFFAOYSA-N
Synonyms
6-Bromohexanoic acid, 4-hexadecyl ester; 1-Propyltridecyl 6-bromohexanoate #
CAS NA
PubChem CID 600960
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 acid esters
          • Direct Parent: Fatty acid esters

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: 419.5 ALogp: 9.3
HBD: 0 HBA: 2
Rotatable Bonds: 20 Lipinski's rule of five: Rejected
Polar Surface Area: 26.3 Aromatic Rings: 0
Heavy Atoms: 25 QED Weighted: 0.116

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.785 MDCK Permeability: 0.00001330
Pgp-inhibitor: 0.004 Pgp-substrate: 0
Human Intestinal Absorption (HIA): 0.002 20% Bioavailability (F20%): 0.903
30% Bioavailability (F30%): 0.993

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.045 Plasma Protein Binding (PPB): 96.75%
Volume Distribution (VD): 2.502 Fu: 1.60%

ADMET: Metabolism

CYP1A2-inhibitor: 0.121 CYP1A2-substrate: 0.188
CYP2C19-inhibitor: 0.279 CYP2C19-substrate: 0.06
CYP2C9-inhibitor: 0.104 CYP2C9-substrate: 0.953
CYP2D6-inhibitor: 0.526 CYP2D6-substrate: 0.079
CYP3A4-inhibitor: 0.446 CYP3A4-substrate: 0.081

ADMET: Excretion

Clearance (CL): 3.215 Half-life (T1/2): 0.143

ADMET: Toxicity

hERG Blockers: 0.306 Human Hepatotoxicity (H-HT): 0.186
Drug-inuced Liver Injury (DILI): 0.51 AMES Toxicity: 0.029
Rat Oral Acute Toxicity: 0.03 Maximum Recommended Daily Dose: 0.445
Skin Sensitization: 0.962 Carcinogencity: 0.099
Eye Corrosion: 0.911 Eye Irritation: 0.798
Respiratory Toxicity: 0.936
*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.