Natural Product: ENC001839

NPs Basic Information

Download MOL File
Name
2-Propenal, 3-(2-furanyl)-2-methyl-
Molecular Formula C8H8O2
IUPAC Name*
(Z)-3-(furan-2-yl)-2-methylprop-2-enal
SMILES
C/C(=C/C1=CC=CO1)/C=O
InChI
InChI=1S/C8H8O2/c1-7(6-9)5-8-3-2-4-10-8/h2-6H,1H3/b7-5-
InChIKey
ZNBXZUKDRRRQJK-ALCCZGGFSA-N
Synonyms
2-methyl-3(2-furyl)acrolein; FEMA No. 2704; 2-PROPENAL, 3-(2-FURANYL)-2-METHYL-; cinnamon acrolein; 65U4YZ14MX; alpha -Methylfurylacrolein; SCHEMBL1532601; ZINC1850921; AKOS000268597; .ALPHA.-METHYL-2-FURANACROLEIN; 2-FURANACROLEIN, .ALPHA.-METHYL-; METHYL-3-(2-FURYL)ACROLEIN, 2-; 3-(2-FURYL)-2-METHYLPROP-2-ENAL; 2-METHYL-3(2-FURYL)ACROLEIN [FHFI]; 2-METHYL-3-(.ALPHA.-FURYL)PROPENAL-2; 3-(2-(FURANYL)-2-METHYL-2-PROPENAL; .ALPHA.-METHYL-.BETA.-(2-FURYL)ACROLEIN; Q27263911
CAS 874-66-8
PubChem CID 6435828
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organoheterocyclic compou
      • Class: Heteroaromatic compounds
        • Subclass: No Rank at Level Subclass
          • Direct Parent: Heteroaromatic compounds

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: 136.15 ALogp: 1.6
HBD: 0 HBA: 2
Rotatable Bonds: 2 Lipinski's rule of five: Accepted
Polar Surface Area: 30.2 Aromatic Rings: 1
Heavy Atoms: 10 QED Weighted: 0.462

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.357 MDCK Permeability: 0.00002200
Pgp-inhibitor: 0 Pgp-substrate: 0.006
Human Intestinal Absorption (HIA): 0.008 20% Bioavailability (F20%): 0.003
30% Bioavailability (F30%): 0.002

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.351 Plasma Protein Binding (PPB): 90.80%
Volume Distribution (VD): 2.002 Fu: 18.61%

ADMET: Metabolism

CYP1A2-inhibitor: 0.958 CYP1A2-substrate: 0.315
CYP2C19-inhibitor: 0.4 CYP2C19-substrate: 0.523
CYP2C9-inhibitor: 0.04 CYP2C9-substrate: 0.051
CYP2D6-inhibitor: 0.014 CYP2D6-substrate: 0.159
CYP3A4-inhibitor: 0.014 CYP3A4-substrate: 0.241

ADMET: Excretion

Clearance (CL): 9.323 Half-life (T1/2): 0.802

ADMET: Toxicity

hERG Blockers: 0.017 Human Hepatotoxicity (H-HT): 0.46
Drug-inuced Liver Injury (DILI): 0.072 AMES Toxicity: 0.166
Rat Oral Acute Toxicity: 0.267 Maximum Recommended Daily Dose: 0.32
Skin Sensitization: 0.306 Carcinogencity: 0.856
Eye Corrosion: 0.975 Eye Irritation: 0.994
Respiratory Toxicity: 0.926
*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.