Natural Product: ENC000933

NPs Basic Information

Download MOL File
Name
Lead bis(2-ethylhexanoate)
Molecular Formula C16H30O4Pb
IUPAC Name*
2-ethylhexanoate;lead(2+)
SMILES
CCCCC(CC)C(=O)[O-].CCCCC(CC)C(=O)[O-].[Pb+2]
InChI
InChI=1S/2C8H16O2.Pb/c2*1-3-5-6-7(4-2)8(9)10;/h2*7H,3-6H2,1-2H3,(H,9,10);/q;;+2/p-2
InChIKey
RUCPTXWJYHGABR-UHFFFAOYSA-L
Synonyms
Lead bis(2-ethylhexanoate); 301-08-6; Lead(II) 2-ethylhexanoate; 2-ethylhexanoate;lead(2+); Hexanoic acid, 2-ethyl-, lead(2+) salt (2:1); Hexanoic acid, 2-ethyl-, lead salt; Lead tallate 2-ethylhexanoate; EINECS 206-107-0; EINECS 269-090-9; MFCD00014003; SCHEMBL43687; SCHEMBL2423179; DTXSID50890498; 2-Ethylhexanoic acid lead(II) salt; Bis(2-ethylhexanoic acid)lead(II) salt; 68187-37-1; DB-047708; FT-0631914
CAS 301-08-6
PubChem CID 160451
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 acids and conjugate
          • Direct Parent: Medium-chain fatty acids

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: 493.0 ALogp: -0.1
HBD: 0 HBA: 4
Rotatable Bonds: 8 Lipinski's rule of five: Rejected
Polar Surface Area: 80.3 Aromatic Rings: 0
Heavy Atoms: 21 QED Weighted: 0.406

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.279 MDCK Permeability: 0.00003020
Pgp-inhibitor: 0.001 Pgp-substrate: 0
Human Intestinal Absorption (HIA): 0.003 20% Bioavailability (F20%): 0.005
30% Bioavailability (F30%): 0.17

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.996 Plasma Protein Binding (PPB): 60.36%
Volume Distribution (VD): 0.713 Fu: 39.91%

ADMET: Metabolism

CYP1A2-inhibitor: 0.063 CYP1A2-substrate: 0.48
CYP2C19-inhibitor: 0.028 CYP2C19-substrate: 0.883
CYP2C9-inhibitor: 0.103 CYP2C9-substrate: 0.925
CYP2D6-inhibitor: 0.005 CYP2D6-substrate: 0.143
CYP3A4-inhibitor: 0.005 CYP3A4-substrate: 0.085

ADMET: Excretion

Clearance (CL): 4.138 Half-life (T1/2): 0.674

ADMET: Toxicity

hERG Blockers: 0.025 Human Hepatotoxicity (H-HT): 0.697
Drug-inuced Liver Injury (DILI): 0.037 AMES Toxicity: 0.024
Rat Oral Acute Toxicity: 0.059 Maximum Recommended Daily Dose: 0.03
Skin Sensitization: 0.737 Carcinogencity: 0.444
Eye Corrosion: 0.981 Eye Irritation: 0.988
Respiratory Toxicity: 0.704
*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
ENC000628 0.443 D03LGY 0.472
ENC000213 0.404 D0X4FM 0.391
ENC001132 0.397 D0Y3KG 0.274
ENC002444 0.393 D0AY9Q 0.267
ENC003061 0.392 D08EVN 0.258
ENC001041 0.391 D0D9NY 0.247
ENC000290 0.379 D00MLW 0.245
ENC001248 0.375 D0ZI4H 0.245
ENC002794 0.368 D06ORU 0.223
ENC000833 0.367 D0N3NO 0.221
*Note: the compound similarity was calculated by RDKIT.