Natural Product: ENC000498

NPs Basic Information

Download MOL File
Name
2-Ethyl-p-xylene
Molecular Formula C10H14
IUPAC Name*
2-ethyl-1,4-dimethylbenzene
SMILES
CCC1=C(C=CC(=C1)C)C
InChI
InChI=1S/C10H14/c1-4-10-7-8(2)5-6-9(10)3/h5-7H,4H2,1-3H3
InChIKey
AXIUBBVSOWPLDA-UHFFFAOYSA-N
Synonyms
2-Ethyl-p-xylene; 1758-88-9; 2-ETHYL-1,4-DIMETHYLBENZENE; 1,4-Dimethyl-2-ethylbenzene; Benzene, 2-ethyl-1,4-dimethyl-; p-Xylene, 2-ethyl-; 2,5-Dimethylethylbenzene; 1-Ethyl-2,5-dimethylbenzene; NSC74186; EINECS 217-158-3; NSC 74186; 1,4-Dimethyl-2-ethyl benzene; 1,4-dimethyl-2-ethyl-benzene; DTXSID0061951; BAA75888; ZINC1699570; MFCD00059233; NSC-74186; AKOS016846194; DS-2976; CS-0206595; E0279; FT-0690895; T71937; A881547; Q63391958
CAS 1758-88-9
PubChem CID 15653
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Benzenoids
      • Class: Benzene and substituted d
        • Subclass: Xylenes
          • Direct Parent: p-Xylenes

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: 134.22 ALogp: 3.4
HBD: 0 HBA: 0
Rotatable Bonds: 1 Lipinski's rule of five: Accepted
Polar Surface Area: 0.0 Aromatic Rings: 1
Heavy Atoms: 10 QED Weighted: 0.55

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.386 MDCK Permeability: 0.00002220
Pgp-inhibitor: 0.039 Pgp-substrate: 0.007
Human Intestinal Absorption (HIA): 0.005 20% Bioavailability (F20%): 0.155
30% Bioavailability (F30%): 0.943

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.915 Plasma Protein Binding (PPB): 93.67%
Volume Distribution (VD): 1.951 Fu: 5.52%

ADMET: Metabolism

CYP1A2-inhibitor: 0.94 CYP1A2-substrate: 0.947
CYP2C19-inhibitor: 0.768 CYP2C19-substrate: 0.853
CYP2C9-inhibitor: 0.402 CYP2C9-substrate: 0.601
CYP2D6-inhibitor: 0.73 CYP2D6-substrate: 0.917
CYP3A4-inhibitor: 0.224 CYP3A4-substrate: 0.517

ADMET: Excretion

Clearance (CL): 10.462 Half-life (T1/2): 0.436

ADMET: Toxicity

hERG Blockers: 0.037 Human Hepatotoxicity (H-HT): 0.057
Drug-inuced Liver Injury (DILI): 0.096 AMES Toxicity: 0.025
Rat Oral Acute Toxicity: 0.025 Maximum Recommended Daily Dose: 0.157
Skin Sensitization: 0.194 Carcinogencity: 0.336
Eye Corrosion: 0.975 Eye Irritation: 0.995
Respiratory Toxicity: 0.042
*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
ENC000734 0.636 D06GIP 0.400
ENC000180 0.594 D05VIX 0.364
ENC000552 0.500 D0X0RI 0.319
ENC000407 0.486 D0S5LH 0.283
ENC000649 0.459 D0X4RN 0.281
ENC000413 0.444 D01PJR 0.280
ENC001744 0.442 D0EL2O 0.274
ENC001026 0.436 D02YYF 0.265
ENC000614 0.417 D04YMH 0.262
ENC000239 0.400 D0T3NY 0.259
*Note: the compound similarity was calculated by RDKIT.