Natural Product: ENC001351

NPs Basic Information

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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

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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: 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:

*Note: the compound similarity was calculated by RDKIT.