Natural Product: ENC001977

NPs Basic Information

Download MOL File
Name
Fungerin
Molecular Formula C13H18N2O2
IUPAC Name*
methyl (E)-3-[1-methyl-5-(3-methylbut-2-enyl)imidazol-4-yl]prop-2-enoate
SMILES
CC(=CCC1=C(N=CN1C)/C=C/C(=O)OC)C
InChI
InChI=1S/C13H18N2O2/c1-10(2)5-7-12-11(14-9-15(12)3)6-8-13(16)17-4/h5-6,8-9H,7H2,1-4H3/b8-6+
InChIKey
LLJZWVUHEIKSRC-SOFGYWHQSA-N
Synonyms
Fungerin; 185681-81-6; Methyl (E)-3-[1-methyl-5-(3-methylbut-2-enyl)imidazol-4-yl]prop-2-enoate; MFCD08274577; ZINC15219844; AKOS030213193; BS-1185
CAS NA
PubChem CID 10082774
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
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: 234.29 ALogp: 2.3
HBD: 0 HBA: 3
Rotatable Bonds: 5 Lipinski's rule of five: Accepted
Polar Surface Area: 44.1 Aromatic Rings: 1
Heavy Atoms: 17 QED Weighted: 0.457

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.675 MDCK Permeability: 0.00001830
Pgp-inhibitor: 0.069 Pgp-substrate: 0.058
Human Intestinal Absorption (HIA): 0.013 20% Bioavailability (F20%): 0.034
30% Bioavailability (F30%): 0.451

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.98 Plasma Protein Binding (PPB): 66.94%
Volume Distribution (VD): 1.002 Fu: 21.96%

ADMET: Metabolism

CYP1A2-inhibitor: 0.867 CYP1A2-substrate: 0.666
CYP2C19-inhibitor: 0.543 CYP2C19-substrate: 0.752
CYP2C9-inhibitor: 0.171 CYP2C9-substrate: 0.503
CYP2D6-inhibitor: 0.008 CYP2D6-substrate: 0.322
CYP3A4-inhibitor: 0.043 CYP3A4-substrate: 0.295

ADMET: Excretion

Clearance (CL): 11.093 Half-life (T1/2): 0.892

ADMET: Toxicity

hERG Blockers: 0.033 Human Hepatotoxicity (H-HT): 0.925
Drug-inuced Liver Injury (DILI): 0.195 AMES Toxicity: 0.052
Rat Oral Acute Toxicity: 0.882 Maximum Recommended Daily Dose: 0.315
Skin Sensitization: 0.799 Carcinogencity: 0.367
Eye Corrosion: 0.004 Eye Irritation: 0.04
Respiratory Toxicity: 0.864
*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.