Natural Product: ENC001026

NPs Basic Information

Download MOL File
Name
2-Ethyl-4,5-dimethylphenol
Molecular Formula C10H14O
IUPAC Name*
2-ethyl-4,5-dimethylphenol
SMILES
CCC1=C(C=C(C(=C1)C)C)O
InChI
InChI=1S/C10H14O/c1-4-9-5-7(2)8(3)6-10(9)11/h5-6,11H,4H2,1-3H3
InChIKey
ZUDAICPAUJSPHK-UHFFFAOYSA-N
Synonyms
2-Ethyl-4,5-dimethylphenol; 2219-78-5; 6-Ethyl-3,4-dimethylphenol; Phenol, 2-ethyl-4,5-dimethyl-; 4,5-Dimethyl-2-ethylphenol; 3,4-DIMETHYL-6-ETHYLPHENOL; 3,4-Xylenol, 6-ethyl-; Phenol,2-ethyl-4,5-dimethyl-; 7CX4CE64WG; NSC-62107; 1-Hydroxy-3,4-dimethyl-6-ethylbenzene; NSC62107; 3, 6-ethyl-; UNII-7CX4CE64WG; SCHEMBL4092415; 2-Ethyl-4,5-dimethylphenol #; DTXSID30289588; ZINC1691007; NSC 62107; AKOS006282036; FT-0699515; Q4596877
CAS 2219-78-5
PubChem CID 247477
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Benzenoids
      • Class: Phenols
        • Subclass: Cresols
          • Direct Parent: Para cresols

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: 150.22 ALogp: 3.1
HBD: 1 HBA: 1
Rotatable Bonds: 1 Lipinski's rule of five: Accepted
Polar Surface Area: 20.2 Aromatic Rings: 1
Heavy Atoms: 11 QED Weighted: 0.65

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.542 MDCK Permeability: 0.00002450
Pgp-inhibitor: 0.043 Pgp-substrate: 0.025
Human Intestinal Absorption (HIA): 0.005 20% Bioavailability (F20%): 0.967
30% Bioavailability (F30%): 0.976

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.835 Plasma Protein Binding (PPB): 93.08%
Volume Distribution (VD): 1.408 Fu: 7.05%

ADMET: Metabolism

CYP1A2-inhibitor: 0.908 CYP1A2-substrate: 0.956
CYP2C19-inhibitor: 0.524 CYP2C19-substrate: 0.603
CYP2C9-inhibitor: 0.19 CYP2C9-substrate: 0.777
CYP2D6-inhibitor: 0.794 CYP2D6-substrate: 0.911
CYP3A4-inhibitor: 0.108 CYP3A4-substrate: 0.361

ADMET: Excretion

Clearance (CL): 13.448 Half-life (T1/2): 0.73

ADMET: Toxicity

hERG Blockers: 0.021 Human Hepatotoxicity (H-HT): 0.037
Drug-inuced Liver Injury (DILI): 0.049 AMES Toxicity: 0.142
Rat Oral Acute Toxicity: 0.039 Maximum Recommended Daily Dose: 0.883
Skin Sensitization: 0.681 Carcinogencity: 0.277
Eye Corrosion: 0.94 Eye Irritation: 0.988
Respiratory Toxicity: 0.408
*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 0.474 D06GIP 0.289
ENC000181 0.447 D0Y4DY 0.258
ENC000498 0.436 D0X0RI 0.255
ENC000084 0.410 D0EL2O 0.246
ENC002336 0.390 D0S5LH 0.245
ENC005230 0.390 D0K5CB 0.233
ENC000180 0.359 D08HUC 0.233
ENC001359 0.333 D02ZJI 0.233
ENC000346 0.327 D0H2ZW 0.233
ENC000614 0.325 D09EBS 0.231
*Note: the compound similarity was calculated by RDKIT.