Natural Product: ENC000599

NPs Basic Information

Download MOL File
Name
2,5-Dimethylpyrazine
Molecular Formula C6H8N2
IUPAC Name*
2,5-dimethylpyrazine
SMILES
CC1=CN=C(C=N1)C
InChI
InChI=1S/C6H8N2/c1-5-3-8-6(2)4-7-5/h3-4H,1-2H3
InChIKey
LCZUOKDVTBMCMX-UHFFFAOYSA-N
Synonyms
2,5-DIMETHYLPYRAZINE; 123-32-0; 2,5-Dimethyl pyrazine; Pyrazine, 2,5-dimethyl-; 2,5-Dimethyl-1,4-diazine; 2,5-Dimethylpiazine; 2,5-Dimethylparadiazine; NSC 49139; FEMA No. 3272; 2,5-Dimethyl-pyrazine; V99Y0MUY1Q; PYRAZINE,2,5-DIMETHYL; CHEBI:89762; MFCD00006147; NSC-49139; CCRIS 2929; 2,5-Dimethylpyrazine (natural); EINECS 204-618-3; UNII-V99Y0MUY1Q; Ketine; AI3-60303; 2.5-dimethylpyrazine; 2, 5-Dimethylpyrazine; pyrazine, 2,5-dimethyl; SCHEMBL82304; 2,5-Dimethylpyrazine, 98%; CHEMBL94709; ZINC3182; DTXSID6047652; FEMA 3272; WLN: T6N DNJ B1 E1; 2,5 and 2,6-dimethyl pyrazine; AMY23196; BCP08618; NSC49139; 2,5-DIMETHYLPYRAZINE [FCC]; 2,5-DIMETHYLPYRAZINE [FHFI]; 2,5-Dimethylpyrazine, >=98%, FG; AKOS003368403; CS-W019957; NCGC00184236-01; NCGC00184236-02; 2,5-Dimethylpyrazine, analytical standard; AC-10703; AS-17251; HY-34439; DB-003236; 2,5-Dimethylpyrazine (contains 2,6-isomer); D1526; D2171; FT-0610477; S3108; EN300-20206; 2,5-dimethylpyrazine and 2,6-dimethylpyrazine; 23D320; P19770; A805045; 2,5-Dimethyl Pyrazine; 2,5-Dimethyl-1,4-diazine; Q-100107; Q27161950; F0001-0364; 25R
CAS 123-32-0
PubChem CID 31252
ChEMBL ID CHEMBL94709
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organoheterocyclic compou
      • Class: Diazines
        • Subclass: Pyrazines
          • Direct Parent: Pyrazines

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: 108.14 ALogp: 0.6
HBD: 0 HBA: 2
Rotatable Bonds: 0 Lipinski's rule of five: Accepted
Polar Surface Area: 25.8 Aromatic Rings: 1
Heavy Atoms: 8 QED Weighted: 0.503

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.477 MDCK Permeability: 0.00003030
Pgp-inhibitor: 0 Pgp-substrate: 0.004
Human Intestinal Absorption (HIA): 0.003 20% Bioavailability (F20%): 0.004
30% Bioavailability (F30%): 0.005

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.719 Plasma Protein Binding (PPB): 40.30%
Volume Distribution (VD): 1.702 Fu: 68.15%

ADMET: Metabolism

CYP1A2-inhibitor: 0.301 CYP1A2-substrate: 0.747
CYP2C19-inhibitor: 0.026 CYP2C19-substrate: 0.72
CYP2C9-inhibitor: 0.003 CYP2C9-substrate: 0.441
CYP2D6-inhibitor: 0.006 CYP2D6-substrate: 0.822
CYP3A4-inhibitor: 0.008 CYP3A4-substrate: 0.265

ADMET: Excretion

Clearance (CL): 7.66 Half-life (T1/2): 0.383

ADMET: Toxicity

hERG Blockers: 0.011 Human Hepatotoxicity (H-HT): 0.549
Drug-inuced Liver Injury (DILI): 0.306 AMES Toxicity: 0.025
Rat Oral Acute Toxicity: 0.166 Maximum Recommended Daily Dose: 0.036
Skin Sensitization: 0.832 Carcinogencity: 0.631
Eye Corrosion: 0.938 Eye Irritation: 0.991
Respiratory Toxicity: 0.732
*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
ENC000240 0.333 D02NJA 0.219
ENC002316 0.324 D0S1NZ 0.214
ENC000577 0.306 D0U2CV 0.208
ENC000657 0.281 D09MGR 0.203
ENC002253 0.259 D06PQT 0.200
ENC000650 0.238 D0V9YR 0.194
ENC000092 0.231 D02LDV 0.194
ENC000239 0.222 D0V5IW 0.191
ENC000233 0.222 D08IBS 0.186
ENC000179 0.222 D04KYY 0.186
*Note: the compound similarity was calculated by RDKIT.