Natural Product: ENC004703

NPs Basic Information

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Name
Methyl aeruginoate
Molecular Formula C10H8N2O3S
IUPAC Name*
methyl2-(3-hydroxypyridin-2-yl)-1,3-thiazole-4-carboxylate
SMILES
COC(=O)c1csc(-c2ncccc2O)n1
InChI
InChI=1S/C10H8N2O3S/c1-15-10(14)6-5-16-9(12-6)8-7(13)3-2-4-11-8/h2-5,13H,1H3
InChIKey
UIRNTEPNRZQPMX-UHFFFAOYSA-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: Organoheterocyclic compou
      • Class: Azoles
        • Subclass: Thiazoles
          • Direct Parent: Thiazolecarboxylic acids

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: 236.25 ALogp: 1.7
HBD: 1 HBA: 6
Rotatable Bonds: 2 Lipinski's rule of five: Accepted
Polar Surface Area: 72.3 Aromatic Rings: 2
Heavy Atoms: 16 QED Weighted: 0.81

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.877 MDCK Permeability: 0.00003620
Pgp-inhibitor: 0.002 Pgp-substrate: 0
Human Intestinal Absorption (HIA): 0.019 20% Bioavailability (F20%): 0.003
30% Bioavailability (F30%): 0.474

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.555 Plasma Protein Binding (PPB): 88.54%
Volume Distribution (VD): 0.459 Fu: 16.32%

ADMET: Metabolism

CYP1A2-inhibitor: 0.984 CYP1A2-substrate: 0.653
CYP2C19-inhibitor: 0.427 CYP2C19-substrate: 0.076
CYP2C9-inhibitor: 0.319 CYP2C9-substrate: 0.776
CYP2D6-inhibitor: 0.051 CYP2D6-substrate: 0.422
CYP3A4-inhibitor: 0.098 CYP3A4-substrate: 0.166

ADMET: Excretion

Clearance (CL): 6.954 Half-life (T1/2): 0.651

ADMET: Toxicity

hERG Blockers: 0.015 Human Hepatotoxicity (H-HT): 0.215
Drug-inuced Liver Injury (DILI): 0.973 AMES Toxicity: 0.033
Rat Oral Acute Toxicity: 0.021 Maximum Recommended Daily Dose: 0.068
Skin Sensitization: 0.062 Carcinogencity: 0.039
Eye Corrosion: 0.004 Eye Irritation: 0.632
Respiratory Toxicity: 0.957
*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.