Natural Product: ENC002437

NPs Basic Information

Download MOL File
Name
(E)-2-Propyl-2-pentenal
Molecular Formula C8H14O
IUPAC Name*
(E)-2-propylpent-2-enal
SMILES
CCC/C(=C\CC)/C=O
InChI
InChI=1S/C8H14O/c1-3-5-8(7-9)6-4-2/h5,7H,3-4,6H2,1-2H3/b8-5+
InChIKey
MNHCJHYRMCOVRZ-VMPITWQZSA-N
Synonyms
Ethylpropylacroleine; (E)-2-Propyl-2-pentenal; SCHEMBL7042762
CAS NA
PubChem CID 22819492
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organic oxygen compounds
      • Class: Organooxygen compounds
        • Subclass: Carbonyl compounds
          • Direct Parent: Enals

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: 126.2 ALogp: 2.3
HBD: 0 HBA: 1
Rotatable Bonds: 4 Lipinski's rule of five: Accepted
Polar Surface Area: 17.1 Aromatic Rings: 0
Heavy Atoms: 9 QED Weighted: 0.418

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.3 MDCK Permeability: 0.00002880
Pgp-inhibitor: 0 Pgp-substrate: 0.001
Human Intestinal Absorption (HIA): 0.005 20% Bioavailability (F20%): 0.01
30% Bioavailability (F30%): 0.062

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.998 Plasma Protein Binding (PPB): 64.34%
Volume Distribution (VD): 0.907 Fu: 27.33%

ADMET: Metabolism

CYP1A2-inhibitor: 0.827 CYP1A2-substrate: 0.91
CYP2C19-inhibitor: 0.355 CYP2C19-substrate: 0.826
CYP2C9-inhibitor: 0.09 CYP2C9-substrate: 0.91
CYP2D6-inhibitor: 0.023 CYP2D6-substrate: 0.777
CYP3A4-inhibitor: 0.024 CYP3A4-substrate: 0.196

ADMET: Excretion

Clearance (CL): 6.348 Half-life (T1/2): 0.742

ADMET: Toxicity

hERG Blockers: 0.006 Human Hepatotoxicity (H-HT): 0.075
Drug-inuced Liver Injury (DILI): 0.099 AMES Toxicity: 0.06
Rat Oral Acute Toxicity: 0.019 Maximum Recommended Daily Dose: 0.237
Skin Sensitization: 0.445 Carcinogencity: 0.556
Eye Corrosion: 0.965 Eye Irritation: 0.987
Respiratory Toxicity: 0.866
*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.