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2,5-dimethylpyrazine
- Family: Plantae - Brassicaceae
- Kingdom: Plantae
- Class: Pyrazine
| Canonical Smiles | Cc1ncc(nc1)C |
|---|---|
| InChI | InChI=1S/C6H8N2/c1-5-3-8-6(2)4-7-5/h3-4H,1-2H3 |
| InChIKey | LCZUOKDVTBMCMX-UHFFFAOYSA-N |
| Formula | C6H8N2 |
| HBA | 2 |
| HBD | 0 |
| MW | 108.14 |
| Rotatable Bonds | 0 |
| TPSA | 25.78 |
| LogP | 1.09 |
| Number Rings | 1 |
| Number Aromatic Rings | 1 |
| Heavy Atom Count | 8 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.33 |
| Exact Mass | 108.07 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Brassica oleracea | Brassicaceae | Plantae | 3712 |
Showing of synonyms
2,5-dimethylpyrazine
2,5-Dimethyl pyrazine
Pyrazine, 2,5-dimethyl-
2,5-Dimethyl-1,4-diazine
2,5-Dimethylpiazine
NSC 49139
2,5-Dimethylparadiazine
FEMA No. 3272
CCRIS 2929
Ketine
2,5-Dimethylpyrazine (natural)
UNII-V99Y0MUY1Q
EINECS 204-618-3
V99Y0MUY1Q
PYRAZINE,2,5-DIMETHYL
AI3-60303
Pyrazine, 2,5-dimethyl
NSC-49139
DTXSID6047652
2,5-DIMETHYLPYRAZINE [FCC]
2,5-DIMETHYLPYRAZINE [FHFI]
2,5Dimethylparadiazine
Pyrazine, 2,5dimethyl
2,5Dimethyl1,4diazine
2,5Dimethylpyrazine (natural)
DTXCID4027652
204-618-3
2,5-dmp
Inchi=1/c6h8n2/c1-5-3-8-6(2)4-7-5/h3-4h,1-2h
Lczuokdvtbmcmx-uhfffaoysa-n
123-32-0
2,5-Dimethyl-pyrazine
MFCD00006147
CHEBI:89762
2.5-dimethylpyrazine
2, 5-Dimethylpyrazine
SCHEMBL82304
2,5-Dimethylpyrazine, 98%
CHEMBL94709
FEMA 3272
WLN: T6N DNJ B1 E1
2,5 and 2,6-dimethyl pyrazine
2,5-Dimethylpyrazine (Standard)
BCP08618
NSC49139
HY-34439R
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
NS00012335
S3108
2,5-DIOXA-8-AZA-SPIRO[3,5]NONANE
EN300-20206
2,5-dimethylpyrazine and 2,6-dimethylpyrazine
P19770
Q27161950
F0001-0364
Z104477264
25R
Pubchem:
31252
Cas:
123-32-0
Gnps:
CCMSLIB00000578049
Zinc:
ZINC000000003182
Chebi:
89762
Nmrshiftdb2:
10008838
Chembl:
CHEMBL94709
Comptox:
DTXSID6047652
Pdb Ligand:
25R
CPRiL:
26639
SMILES: c1cnccn1
Level: 0
Mol. Weight: 108.14 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -3.91
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -3.22
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -3.23
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.41
- Plasma Protein Binding
- 24.19
- Steady State Volume of Distribution
- -
Metabolism
- Breast Cancer Resistance Protein
- Non-Inhibitor
- CYP 1A2 Inhibitor
- Non-Inhibitor
- CYP 1A2 Substrate
- Substrate
- CYP 2C19 Inhibitor
- Inhibitor
- CYP 2C19 Substrate
- Non-Substrate
- CYP 2C9 Inhibitor
- Non-Inhibitor
- CYP 2C9 Substrate
- Non-Substrate
- CYP 2D6 Inhibitor
- Inhibitor
- CYP 2D6 Substrate
- Substrate
- CYP 3A4 Inhibitor
- Non-Inhibitor
- CYP 3A4 Substrate
- Non-Substrate
- OATP1B1
- Non-Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 8.93
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Safe
- Bioconcentration Factor
- 0.77
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Toxic
- Eye Irritation
- Toxic
- Maximum Tolerated Dose
- 0.95
- Liver Injury II
- Toxic
- hERG Blockers
- Safe
- Daphnia Maga
- 3.14
- Micronucleos
- Safe
- NR-AhR
- Safe
- NR-AR
- Safe
- NR-AR-LBD
- Safe
- NR-Aromatase
- Safe
- NR-ER
- Safe
- NR-ER-LBD
- Safe
- NR-GR
- Safe
- NR-PPAR-gamma
- Safe
- NR-TR
- Safe
- T. Pyriformis
- 2.21
- Rat (Acute)
- 2.04
- Rat (Chronic Oral)
- 1.76
- Fathead Minnow
- 2.95
- Respiratory Disease
- Safe
- Skin Sensitisation
- Toxic
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 159.83
- Hydration Free Energy
- -5.62
- Log(D) at pH=7.4
- 0.61
- Log(P)
- 0.62
- Log S
- 0.8
- Log(Vapor Pressure)
- -0.1
- Melting Point
- 38.93
- pKa Acid
- 12.84
- pKa Basic
- 1.57
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Odorant-binding protein | P81245 | OBP_PIG | Sus scrofa | 3 | 0.9687 |
| Mycinamicin III 3''-O-methyltransferase | Q49492 | MYCF_MICGR | Micromonospora griseorubida | 2 | 0.9198 |
| Mycinamicin III 3''-O-methyltransferase | Q49492 | MYCF_MICGR | Micromonospora griseorubida | 2 | 0.8890 |
| Steroid Delta-isomerase | P07445 | SDIS_PSEPU | Pseudomonas putida | 2 | 0.8668 |
| Steroid Delta-isomerase | P07445 | SDIS_PSEPU | Pseudomonas putida | 2 | 0.8533 |
| Carbonic anhydrase 2 | P00918 | CAH2_HUMAN | Homo sapiens | 2 | 0.8516 |
| Thiosulfate reductase | Q72LA4 | Q72LA4_THET2 | Thermus thermophilus | 3 | 0.8283 |
| Acetylcholinesterase | P21836 | ACES_MOUSE | Mus musculus | 2 | 0.8185 |
| Enoyl-[acyl-carrier-protein] reductase [NADH] | P9WGR1 | INHA_MYCTU | Mycobacterium tuberculosis | 3 | 0.8122 |
| Alcohol dehydrogenase E chain | P00327 | ADH1E_HORSE | Equus caballus | 3 | 0.8090 |
| Alcohol dehydrogenase E chain | P00327 | ADH1E_HORSE | Equus caballus | 3 | 0.8072 |
| Alcohol dehydrogenase E chain | P00327 | ADH1E_HORSE | Equus caballus | 3 | 0.8052 |
| Aldo-keto reductase family 1 member B1 | P15121 | ALDR_HUMAN | Homo sapiens | 3 | 0.7963 |
| Dicamba O-demethylase, oxygenase component | Q5S3I3 | DDMC_STEMA | Stenotrophomonas maltophilia | 3 | 0.7912 |
| Alcohol dehydrogenase E chain | P00327 | ADH1E_HORSE | Equus caballus | 3 | 0.7912 |
| 3-ketosteroid dehydrogenase | Q9RA02 | Q9RA02_RHOER | Rhodococcus erythropolis | 2 | 0.7907 |
| Alcohol dehydrogenase E chain | P00327 | ADH1E_HORSE | Equus caballus | 3 | 0.7880 |
| Cyclin-dependent kinase 2 | P24941 | CDK2_HUMAN | Homo sapiens | 3 | 0.7835 |
| glutaryl-CoA dehydrogenase (ETF) | Q3JP94 | Q3JP94_BURP1 | Burkholderia pseudomallei | 2 | 0.7815 |
| Peptidyl-prolyl cis-trans isomerase FKBP1A | P62942 | FKB1A_HUMAN | Homo sapiens | 3 | 0.7802 |
| Thymidine kinase | P0DTH5 | KITH_HHV11 | Human herpesvirus 1 | 2 | 0.7752 |
| Steroid Delta-isomerase | P07445 | SDIS_PSEPU | Pseudomonas putida | 2 | 0.7726 |
| Probable NDP-rhamnosyltransferase | Q9ALM8 | Q9ALM8_SACSN | Saccharopolyspora spinosa | 2 | 0.7694 |
| Thiamine-phosphate synthase | P39594 | THIE_BACSU | Bacillus subtilis | 2 | 0.7680 |
| Bifunctional dihydrofolate reductase-thymidylate synthase | P13922 | DRTS_PLAFK | Plasmodium falciparum | 2 | 0.7646 |
| Ferrochelatase, mitochondrial | P22830 | HEMH_HUMAN | Homo sapiens | 2 | 0.7643 |
| Casein kinase II subunit alpha | P28523 | CSK2A_MAIZE | Zea mays | 3 | 0.7635 |
| Aldo-keto reductase family 1 member B10 | O60218 | AK1BA_HUMAN | Homo sapiens | 3 | 0.7620 |
| Pteridine reductase | O76290 | O76290_TRYBB | Trypanosoma brucei brucei | 2 | 0.7619 |
| Albumin | P14639 | ALBU_SHEEP | Ovis aries | 2 | 0.7616 |
| Steroid Delta-isomerase | P07445 | SDIS_PSEPU | Pseudomonas putida | 2 | 0.7595 |
| Dicamba O-demethylase, oxygenase component | Q5S3I3 | DDMC_STEMA | Stenotrophomonas maltophilia | 2 | 0.7593 |
| Carbonic anhydrase 2 | P00918 | CAH2_HUMAN | Homo sapiens | 2 | 0.7575 |
| Peroxisome proliferator-activated receptor gamma | P37231 | PPARG_HUMAN | Homo sapiens | 2 | 0.7574 |
| 3',5'-cyclic-AMP phosphodiesterase 4D | Q08499 | PDE4D_HUMAN | Homo sapiens | 2 | 0.7568 |
| 2,7-dihydroxy-5-methyl-1-naphthoate 7-O-methyltransferase | Q84HC8 | NCSB1_STRCZ | Streptomyces carzinostaticus | 2 | 0.7554 |
| D-alanine--D-alanine ligase | Q5HEB7 | DDL_STAAC | Staphylococcus aureus | 2 | 0.7548 |
| Thiamine-phosphate synthase | P39594 | THIE_BACSU | Bacillus subtilis | 2 | 0.7543 |
| Steroid Delta-isomerase | P00947 | SDIS_COMTE | Comamonas testosteroni | 2 | 0.7542 |
| Bromodomain-containing protein 4 | O60885 | BRD4_HUMAN | Homo sapiens | 2 | 0.7541 |
| NADH:flavin oxidoreductase Sye1 | Q8EEC8 | Q8EEC8_SHEON | Shewanella oneidensis | 2 | 0.7535 |
| CREB-binding protein | Q92793 | CBP_HUMAN | Homo sapiens | 2 | 0.7532 |
| Casein kinase II subunit alpha' | P19784 | CSK22_HUMAN | Homo sapiens | 2 | 0.7529 |
| Envelope glycoprotein gp160 | C6G099 | C6G099_9HIV1 | Human immunodeficiency virus 1 | 2 | 0.7522 |
| Glutathione S-transferase A1 | P08263 | GSTA1_HUMAN | Homo sapiens | 2 | 0.7519 |
| Gag-Pol polyprotein | P04585 | POL_HV1H2 | Human immunodeficiency virus type 1 group M subtype B | 2 | 0.7487 |
| 2,7-dihydroxy-5-methyl-1-naphthoate 7-O-methyltransferase | Q84HC8 | NCSB1_STRCZ | Streptomyces carzinostaticus | 2 | 0.7486 |
| Casein kinase II subunit alpha | P68400 | CSK21_HUMAN | Homo sapiens | 2 | 0.7471 |
| Steroid Delta-isomerase | P00947 | SDIS_COMTE | Comamonas testosteroni | 2 | 0.7466 |
| Acetylcholinesterase | P21836 | ACES_MOUSE | Mus musculus | 2 | 0.7461 |
| Glutathione S-transferase P | P09211 | GSTP1_HUMAN | Homo sapiens | 2 | 0.7449 |
| Pteridine reductase, putative | Q581W1 | Q581W1_TRYB2 | Trypanosoma brucei brucei | 2 | 0.7434 |
| 3',5'-cyclic-AMP phosphodiesterase 4D | Q08499 | PDE4D_HUMAN | Homo sapiens | 2 | 0.7411 |
| Naphthalene 1,2-dioxygenase system, large oxygenase component | P0A110 | NDOB_PSEPU | Pseudomonas putida | 2 | 0.7395 |
| Death-associated protein kinase 3 | O43293 | DAPK3_HUMAN | Homo sapiens | 2 | 0.7379 |
| Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 | P04191 | AT2A1_RABIT | Oryctolagus cuniculus | 2 | 0.7368 |
| Jasmonoyl--L-amino acid synthetase JAR1 | Q9SKE2 | JAR1_ARATH | Arabidopsis thaliana | 3 | 0.7352 |
| Casein kinase II subunit alpha | P28523 | CSK2A_MAIZE | Zea mays | 3 | 0.7348 |
| Steroid Delta-isomerase | P07445 | SDIS_PSEPU | Pseudomonas putida | 2 | 0.7341 |
| Steroid C26-monooxygenase | P9WPP1 | CP125_MYCTU | Mycobacterium tuberculosis | 2 | 0.7338 |
| Gag-Pol polyprotein | P04585 | POL_HV1H2 | Human immunodeficiency virus type 1 group M subtype B | 3 | 0.7320 |
| Serine/threonine-protein kinase Chk2 | O96017 | CHK2_HUMAN | Homo sapiens | 2 | 0.7320 |
| Aldo-keto reductase family 1 member B1 | P15121 | ALDR_HUMAN | Homo sapiens | 2 | 0.7293 |
| Steroid Delta-isomerase | P07445 | SDIS_PSEPU | Pseudomonas putida | 2 | 0.7271 |
| Acetylcholinesterase | P04058 | ACES_TETCF | Tetronarce californica | 2 | 0.7266 |
| Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 | P04191 | AT2A1_RABIT | Oryctolagus cuniculus | 2 | 0.7252 |
| Acetylcholinesterase | P21836 | ACES_MOUSE | Mus musculus | 2 | 0.7246 |
| Casein kinase II subunit alpha | P28523 | CSK2A_MAIZE | Zea mays | 3 | 0.7242 |
| Steroid Delta-isomerase | P07445 | SDIS_PSEPU | Pseudomonas putida | 2 | 0.7235 |
| Envelope glycoprotein gp160 | Q0ED31 | Q0ED31_9HIV1 | Human immunodeficiency virus 1 | 2 | 0.7231 |
| Carbonic anhydrase 12 | O43570 | CAH12_HUMAN | Homo sapiens | 2 | 0.7220 |
| Carminomycin 4-O-methyltransferase DnrK | Q06528 | DNRK_STRPE | Streptomyces peucetius | 2 | 0.7219 |
| Thymidine kinase | P0DTH5 | KITH_HHV11 | Human herpesvirus 1 | 2 | 0.7213 |
| Gag-Pol polyprotein | P03366 | POL_HV1B1 | Human immunodeficiency virus type 1 group M subtype B | 2 | 0.7200 |
| Gag-Pol polyprotein | P03366 | POL_HV1B1 | Human immunodeficiency virus type 1 group M subtype B | 2 | 0.7191 |
| Chitinase A | Q9AMP1 | Q9AMP1_VIBHA | Vibrio harveyi | 2 | 0.7186 |
| Gag-Pol polyprotein | P03366 | POL_HV1B1 | Human immunodeficiency virus type 1 group M subtype B | 3 | 0.7183 |
| Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 | P04191 | AT2A1_RABIT | Oryctolagus cuniculus | 2 | 0.7171 |
| 4-chlorobenzoyl CoA ligase | Q8GN86 | Q8GN86_9BURK | Alcaligenes sp. AL3007 | 2 | 0.7158 |
| Nuclear receptor ROR-beta | P45446 | RORB_RAT | Rattus norvegicus | 2 | 0.7132 |
| ADP-ribosylation factor 1 | P84077 | ARF1_HUMAN | Homo sapiens | 2 | 0.7127 |
| Achbp | I6L8L2 | I6L8L2_CAPTE | Capitella teleta | 2 | 0.7125 |
| 4-diphosphocytidyl-2-C-methyl-D-erythritol kinase | O67060 | ISPE_AQUAE | Aquifex aeolicus | 2 | 0.7122 |
| Nicotinate-nucleotide--dimethylbenzimidazole phosphoribosyltransferase | F6MZ55 | F6MZ55_9FIRM | Sporomusa ovata | 2 | 0.7117 |
| 4,4'-diapophytoene synthase | A9JQL9 | CRTM_STAAU | Staphylococcus aureus | 2 | 0.7116 |
| Albumin | P02768 | ALBU_HUMAN | Homo sapiens | 2 | 0.7115 |
| Dual specificity mitogen-activated protein kinase kinase 1 | Q02750 | MP2K1_HUMAN | Homo sapiens | 2 | 0.7113 |
| Aldo-keto reductase family 1 member C2 | P52895 | AK1C2_HUMAN | Homo sapiens | 2 | 0.7099 |
| Ribosyldihydronicotinamide dehydrogenase [quinone] | P16083 | NQO2_HUMAN | Homo sapiens | 2 | 0.7092 |
| Protein farnesyltransferase/geranylgeranyltransferase type-1 subunit alpha | Q04631 | FNTA_RAT | Rattus norvegicus | 3 | 0.7083 |
| Aldo-keto reductase family 1 member B1 | P15121 | ALDR_HUMAN | Homo sapiens | 3 | 0.7079 |
| Acetylcholinesterase | P21836 | ACES_MOUSE | Mus musculus | 2 | 0.7074 |
| Steroid Delta-isomerase | P07445 | SDIS_PSEPU | Pseudomonas putida | 2 | 0.7073 |
| Kynurenine 3-monooxygenase | P38169 | KMO_YEAST | Saccharomyces cerevisiae | 2 | 0.7070 |
| Ribosyldihydronicotinamide dehydrogenase [quinone] | P16083 | NQO2_HUMAN | Homo sapiens | 2 | 0.7067 |
| Trichosurin | Q29147 | TRIC_TRIVU | Trichosurus vulpecula | 2 | 0.7062 |
| Albumin | P02768 | ALBU_HUMAN | Homo sapiens | 2 | 0.7061 |
| Bromodomain-containing protein 2 | P25440 | BRD2_HUMAN | Homo sapiens | 2 | 0.7058 |
| Integrin alpha-L | P20701 | ITAL_HUMAN | Homo sapiens | 2 | 0.7054 |
| Androgen receptor | P10275 | ANDR_HUMAN | Homo sapiens | 2 | 0.7046 |
| Gastrotropin | P51161 | FABP6_HUMAN | Homo sapiens | 2 | 0.7038 |
| Succinate dehydrogenase flavoprotein subunit | P0AC41 | SDHA_ECOLI | Escherichia coli | 2 | 0.7038 |
| Nicotinate-nucleotide--dimethylbenzimidazole phosphoribosyltransferase | Q05603 | COBT_SALTY | Salmonella typhimurium | 2 | 0.7036 |
| Beta-secretase 1 | P56817 | BACE1_HUMAN | Homo sapiens | 2 | 0.7029 |
| AGAP003309-PA | A0A1U7F4W2 | A0A1U7F4W2_ANOGA | Anopheles gambiae | 2 | 0.7020 |
| Troponin C, slow skeletal and cardiac muscles | P63316 | TNNC1_HUMAN | Homo sapiens | 2 | 0.7003 |