Natural Product: ENC004704

NPs Basic Information

Download MOL File
Name
(R)-desferri-ferrithiocin
Molecular Formula C10H10N2O3S
IUPAC Name*
2-(3-hydroxypyridin-2-yl)-4-methyl-5H-1,3-thiazole-4-carboxylicacid
SMILES
CC1(C(=O)O)CSC(c2ncccc2O)=N1
InChI
InChI=1S/C10H10N2O3S/c1-10(9(14)15)5-16-8(12-10)7-6(13)3-2-4-11-7/h2-4,13H,5H2,1H3,(H,14,15)/t10-/m0/s1
InChIKey
MJWAGSZZOQMRNY-JTQLQIEISA-N
Synonyms
NA
CAS NA
PubChem CID NA
ChEMBL ID NA
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organic acids and derivat
      • Class: Carboxylic acids and deri
        • Subclass: Amino acids, peptides, an
          • Direct Parent: Alpha amino acids and der

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: 238.27 ALogp: 1.1
HBD: 2 HBA: 5
Rotatable Bonds: 2 Lipinski's rule of five: Accepted
Polar Surface Area: 82.8 Aromatic Rings: 2
Heavy Atoms: 16 QED Weighted: 0.817

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.608 MDCK Permeability: 0.00001590
Pgp-inhibitor: 0 Pgp-substrate: 0
Human Intestinal Absorption (HIA): 0.007 20% Bioavailability (F20%): 0.003
30% Bioavailability (F30%): 0.002

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.215 Plasma Protein Binding (PPB): 39.38%
Volume Distribution (VD): 0.526 Fu: 69.46%

ADMET: Metabolism

CYP1A2-inhibitor: 0.067 CYP1A2-substrate: 0.689
CYP2C19-inhibitor: 0.021 CYP2C19-substrate: 0.109
CYP2C9-inhibitor: 0.017 CYP2C9-substrate: 0.651
CYP2D6-inhibitor: 0.007 CYP2D6-substrate: 0.142
CYP3A4-inhibitor: 0.024 CYP3A4-substrate: 0.123

ADMET: Excretion

Clearance (CL): 0.897 Half-life (T1/2): 0.684

ADMET: Toxicity

hERG Blockers: 0.009 Human Hepatotoxicity (H-HT): 0.295
Drug-inuced Liver Injury (DILI): 0.968 AMES Toxicity: 0.01
Rat Oral Acute Toxicity: 0.027 Maximum Recommended Daily Dose: 0.299
Skin Sensitization: 0.13 Carcinogencity: 0.255
Eye Corrosion: 0.139 Eye Irritation: 0.722
Respiratory Toxicity: 0.838
*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.