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

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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

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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:

*Note: the compound similarity was calculated by RDKIT.