Natural Product: ENC000838

NPs Basic Information

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Name
Benzene, 1-[2-(2-chloroethoxy)ethoxy]-4-(1,1,3,3-tetramethylbutyl)-
Molecular Formula C18H29ClO2
IUPAC Name*
1-[2-(2-chloroethoxy)ethoxy]-4-(2,4,4-trimethylpentan-2-yl)benzene
SMILES
CC(C)(C)CC(C)(C)C1=CC=C(C=C1)OCCOCCCl
InChI
InChI=1S/C18H29ClO2/c1-17(2,3)14-18(4,5)15-6-8-16(9-7-15)21-13-12-20-11-10-19/h6-9H,10-14H2,1-5H3
InChIKey
FITQCDWGUKECBJ-UHFFFAOYSA-N
Synonyms
65925-28-2; Benzene, 1-[2-(2-chloroethoxy)ethoxy]-4-(1,1,3,3-tetramethylbutyl)-; 1-(2-(2-Chloroethoxy)ethoxy)-4-(1,1,3,3-tetramethylbutyl)benzene; 1-[2-(2-Chloroethoxy)ethoxy]-4-(1,1,3,3-tetramethylbutyl)benzene; Benzene, 1-(2-(2-chloroethoxy)ethoxy)-4-(1,1,3,3-tetramethylbutyl)-; EINECS 265-982-7; DTXSID9070371; SCHEMBL15978997; AKOS012975430; 1-Chloro-5-[4-(1,1,3,3-tetramethylbutyl)phenoxy]-3-oxapentane; 1-[2-(2-Chloroethoxy)ethoxy]-4-(1,1,3,3-tetramethylbutyl)benzene #
CAS 65925-28-2
PubChem CID 105232
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Benzenoids
      • Class: Benzene and substituted d
        • Subclass: Phenylpropanes
          • Direct Parent: Phenylpropanes

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: 312.9 ALogp: 5.7
HBD: 0 HBA: 2
Rotatable Bonds: 9 Lipinski's rule of five: Rejected
Polar Surface Area: 18.5 Aromatic Rings: 1
Heavy Atoms: 21 QED Weighted: 0.474

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.616 MDCK Permeability: 0.00001510
Pgp-inhibitor: 0.89 Pgp-substrate: 0
Human Intestinal Absorption (HIA): 0.003 20% Bioavailability (F20%): 0.028
30% Bioavailability (F30%): 0.008

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.206 Plasma Protein Binding (PPB): 98.50%
Volume Distribution (VD): 1.619 Fu: 1.91%

ADMET: Metabolism

CYP1A2-inhibitor: 0.27 CYP1A2-substrate: 0.451
CYP2C19-inhibitor: 0.799 CYP2C19-substrate: 0.733
CYP2C9-inhibitor: 0.61 CYP2C9-substrate: 0.829
CYP2D6-inhibitor: 0.161 CYP2D6-substrate: 0.544
CYP3A4-inhibitor: 0.449 CYP3A4-substrate: 0.313

ADMET: Excretion

Clearance (CL): 10.102 Half-life (T1/2): 0.137

ADMET: Toxicity

hERG Blockers: 0.142 Human Hepatotoxicity (H-HT): 0.205
Drug-inuced Liver Injury (DILI): 0.031 AMES Toxicity: 0.31
Rat Oral Acute Toxicity: 0.131 Maximum Recommended Daily Dose: 0.162
Skin Sensitization: 0.294 Carcinogencity: 0.557
Eye Corrosion: 0.284 Eye Irritation: 0.95
Respiratory Toxicity: 0.908
*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
ENC001175 0.536 D00NJL 0.375
ENC000309 0.524 D0K3ZR 0.330
ENC000152 0.328 D0J5DC 0.299
ENC001358 0.307 D0I2MK 0.294
ENC000898 0.292 D02HXS 0.291
ENC003401 0.289 D06YPU 0.280
ENC000744 0.284 D03ROX 0.280
ENC000185 0.284 D0A6CQ 0.280
ENC005113 0.284 D0V4UF 0.280
ENC005263 0.280 D0QC3M 0.277
*Note: the compound similarity was calculated by RDKIT.