Natural Product: ENC001351

NPs Basic Information

Download MOL File
Name
3-Amino-2,6-dimethoxypyridine
Molecular Formula C7H10N2O2
IUPAC Name*
2,6-dimethoxypyridin-3-amine
SMILES
COC1=NC(=C(C=C1)N)OC
InChI
InChI=1S/C7H10N2O2/c1-10-6-4-3-5(8)7(9-6)11-2/h3-4H,8H2,1-2H3
InChIKey
PTBHRJOTANEONS-UHFFFAOYSA-N
Synonyms
3-Amino-2,6-dimethoxypyridine; 28020-37-3; 2,6-dimethoxypyridin-3-amine; 3-Pyridinamine, 2,6-dimethoxy-; 2,6-Dimethoxy-3-pyridinamine; Maybridge1_008017; SCHEMBL656848; 2,6-dimethoxypyridine-3-amine; 3-amino-2.6-dimethoxypyridine; HMS564E09; 2,6-dimethoxy-pyridin-3-ylamine; DTXSID40343903; 2,6-Dimethoxy-3-pyridinamine #; ZINC111531; MFCD00832865; AKOS009158431; CS-W005692; FS-2753; GK-0001; SB76443; 3-amino-2,6-dimethoxypyridine, AldrichCPR; DB-067864; FT-0647733; EN300-57156; 020A373; A876801; J-511528
CAS 28020-37-3
PubChem CID 593005
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organoheterocyclic compou
      • Class: Pyridines and derivatives
        • Subclass: Aminopyridines and deriva
          • Direct Parent: Aminopyridines and deriva

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: 154.17 ALogp: 0.8
HBD: 1 HBA: 4
Rotatable Bonds: 2 Lipinski's rule of five: Accepted
Polar Surface Area: 57.4 Aromatic Rings: 1
Heavy Atoms: 11 QED Weighted: 0.692

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.463 MDCK Permeability: 0.00002390
Pgp-inhibitor: 0 Pgp-substrate: 0.066
Human Intestinal Absorption (HIA): 0.006 20% Bioavailability (F20%): 0.002
30% Bioavailability (F30%): 0.004

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.835 Plasma Protein Binding (PPB): 64.40%
Volume Distribution (VD): 0.938 Fu: 29.32%

ADMET: Metabolism

CYP1A2-inhibitor: 0.828 CYP1A2-substrate: 0.799
CYP2C19-inhibitor: 0.234 CYP2C19-substrate: 0.837
CYP2C9-inhibitor: 0.064 CYP2C9-substrate: 0.528
CYP2D6-inhibitor: 0.019 CYP2D6-substrate: 0.899
CYP3A4-inhibitor: 0.101 CYP3A4-substrate: 0.323

ADMET: Excretion

Clearance (CL): 8.512 Half-life (T1/2): 0.31

ADMET: Toxicity

hERG Blockers: 0.055 Human Hepatotoxicity (H-HT): 0.305
Drug-inuced Liver Injury (DILI): 0.776 AMES Toxicity: 0.744
Rat Oral Acute Toxicity: 0.564 Maximum Recommended Daily Dose: 0.028
Skin Sensitization: 0.218 Carcinogencity: 0.256
Eye Corrosion: 0.014 Eye Irritation: 0.888
Respiratory Toxicity: 0.849
*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
ENC000501 0.333 D09GYT 0.296
ENC000168 0.333 D07PAO 0.294
ENC000712 0.327 D02XJY 0.254
ENC000478 0.300 D06QKV 0.250
ENC001461 0.294 D0AO5H 0.239
ENC000499 0.283 D0G4YT 0.231
ENC001363 0.281 D0E9CD 0.224
ENC000736 0.277 D0Y7TS 0.221
ENC000349 0.277 D0Q4YI 0.217
ENC001512 0.273 D01XNB 0.213
*Note: the compound similarity was calculated by RDKIT.