NPs Basic Information

Name
fungerin C
Molecular Formula C13H18N2O3
IUPAC Name*
methyl3-[5-(3-hydroxy-3-methylbut-1-enyl)-1-methylimidazol-4-yl]prop-2-enoate
SMILES
COC(=O)C=Cc1ncn(C)c1C=CC(C)(C)O
InChI
InChI=1S/C13H18N2O3/c1-13(2,17)8-7-11-10(14-9-15(11)3)5-6-12(16)18-4/h5-9,17H,1-4H3/b6-5+,8-7+
InChIKey
PLFDRSNZRHTZAY-BSWSSELBSA-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: Imidazoles
          • Direct Parent: Imidazolyl carboxylic aci

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: 250.3 ALogp: 1.4
HBD: 1 HBA: 5
Rotatable Bonds: 4 Lipinski's rule of five: Accepted
Polar Surface Area: 64.3 Aromatic Rings: 1
Heavy Atoms: 18 QED Weighted: 0.654

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.522 MDCK Permeability: 0.00002570
Pgp-inhibitor: 0.677 Pgp-substrate: 0.01
Human Intestinal Absorption (HIA): 0.119 20% Bioavailability (F20%): 0.751
30% Bioavailability (F30%): 0.967

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.977 Plasma Protein Binding (PPB): 35.71%
Volume Distribution (VD): 0.965 Fu: 65.66%

ADMET: Metabolism

CYP1A2-inhibitor: 0.095 CYP1A2-substrate: 0.567
CYP2C19-inhibitor: 0.138 CYP2C19-substrate: 0.612
CYP2C9-inhibitor: 0.063 CYP2C9-substrate: 0.558
CYP2D6-inhibitor: 0.008 CYP2D6-substrate: 0.225
CYP3A4-inhibitor: 0.055 CYP3A4-substrate: 0.359

ADMET: Excretion

Clearance (CL): 8.748 Half-life (T1/2): 0.875

ADMET: Toxicity

hERG Blockers: 0.021 Human Hepatotoxicity (H-HT): 0.844
Drug-inuced Liver Injury (DILI): 0.037 AMES Toxicity: 0.011
Rat Oral Acute Toxicity: 0.256 Maximum Recommended Daily Dose: 0.338
Skin Sensitization: 0.939 Carcinogencity: 0.616
Eye Corrosion: 0.007 Eye Irritation: 0.101
Respiratory Toxicity: 0.543
*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.