Natural Product: ENC000734

NPs Basic Information

Download MOL File
Name
2-Ethyl-4-methylphenol
Molecular Formula C9H12O
IUPAC Name*
2-ethyl-4-methylphenol
SMILES
CCC1=C(C=CC(=C1)C)O
InChI
InChI=1S/C9H12O/c1-3-8-6-7(2)4-5-9(8)10/h4-6,10H,3H2,1-2H3
InChIKey
AVVVXUXMKWPKAJ-UHFFFAOYSA-N
Synonyms
2-Ethyl-4-methylphenol; 2-Ethyl-p-cresol; 3855-26-3; p-Cresol, 2-ethyl-; Phenol, 2-ethyl-4-methyl-; L4679W99NC; 2-ethyl-4-methyl-phenol; EINECS 223-361-8; UNII-L4679W99NC; 2-Ethyl-p-cresol, 8CI; SCHEMBL1023280; DTXSID30191879; ZINC5688568; 2-Ethyl-4-methylphenol, AldrichCPR; AKOS022633580; MB23622; CS-0237326; FT-0703977; EN300-182300; Q27282679
CAS 3855-26-3
PubChem CID 77462
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: 136.19 ALogp: 2.7
HBD: 1 HBA: 1
Rotatable Bonds: 1 Lipinski's rule of five: Accepted
Polar Surface Area: 20.2 Aromatic Rings: 1
Heavy Atoms: 10 QED Weighted: 0.629

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.357 MDCK Permeability: 0.00002620
Pgp-inhibitor: 0.006 Pgp-substrate: 0.008
Human Intestinal Absorption (HIA): 0.003 20% Bioavailability (F20%): 0.348
30% Bioavailability (F30%): 0.878

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.584 Plasma Protein Binding (PPB): 90.77%
Volume Distribution (VD): 1.59 Fu: 9.85%

ADMET: Metabolism

CYP1A2-inhibitor: 0.912 CYP1A2-substrate: 0.951
CYP2C19-inhibitor: 0.641 CYP2C19-substrate: 0.567
CYP2C9-inhibitor: 0.25 CYP2C9-substrate: 0.802
CYP2D6-inhibitor: 0.795 CYP2D6-substrate: 0.896
CYP3A4-inhibitor: 0.103 CYP3A4-substrate: 0.35

ADMET: Excretion

Clearance (CL): 14.167 Half-life (T1/2): 0.849

ADMET: Toxicity

hERG Blockers: 0.015 Human Hepatotoxicity (H-HT): 0.036
Drug-inuced Liver Injury (DILI): 0.044 AMES Toxicity: 0.165
Rat Oral Acute Toxicity: 0.155 Maximum Recommended Daily Dose: 0.14
Skin Sensitization: 0.792 Carcinogencity: 0.289
Eye Corrosion: 0.972 Eye Irritation: 0.992
Respiratory Toxicity: 0.349
*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
ENC000498 0.636 D06GIP 0.474
ENC000329 0.545 D02ZJI 0.333
ENC000172 0.543 D0K5CB 0.333
ENC001026 0.474 D0T7OW 0.326
ENC000413 0.444 D04PHC 0.319
ENC000985 0.421 D0YF3X 0.315
ENC000180 0.417 D0I8FI 0.314
ENC000407 0.405 D07MOX 0.311
ENC001052 0.395 D0S5LH 0.311
ENC000552 0.385 D08HUC 0.309
*Note: the compound similarity was calculated by RDKIT.