Natural Product: ENC001599

NPs Basic Information

Download MOL File
Name
2-Decenal
Molecular Formula C10H18O
IUPAC Name*
(E)-dec-2-enal
SMILES
CCCCCCC/C=C/C=O
InChI
InChI=1S/C10H18O/c1-2-3-4-5-6-7-8-9-10-11/h8-10H,2-7H2,1H3/b9-8+
InChIKey
MMFCJPPRCYDLLZ-CMDGGOBGSA-N
Synonyms
trans-2-Decenal; (E)-Dec-2-enal; 3913-81-3; decenal; 2-DECENAL; (E)-2-Decenal; 3-Heptylacrolein; 2-Decenal, (2E)-; Decenaldehyde; 2-Decen-1-al; 3913-71-1; Decylenic aldehyde; (2E)-2-Decenal; 2-Decenal, (E)-; trans-Dec-2-enal; FEMA No. 2366; dec-2-enal; 25447-70-5; TRANS-2-DECEN-1-AL; E93S23U2BU; MFCD00014679; TRANS-2-DECEN-1-AL 10% IN ETHANOL; 2-decenaldehyde; 3-heptyl-acrolein; (2E)-decenal; EINECS 223-472-1; NSC 20747; CHEBI:61727; UNII-E93S23U2BU; AI3-36267; NSC-20747; 2-decanal; 2(e)-decenal; EINECS 223-474-2; dec-(e)-2-enal; Dec-2(E)-enal; (2E)-dec-2-enal; Dec-2-enal, (E); (e)-2-decen-1-al; trans-2-Decenyl Aldehyde; (2E)-2-Decenal #; t-2-DCA; (E)-dec-2-en-1-al; 2-DECENAL [FHFI]; DSSTox_CID_27035; DSSTox_RID_82056; DSSTox_GSID_47035; DECENALDEHYDE, TRANS-; SCHEMBL872778; CHEMBL507518; trans-2-Decen-1-al,>93%; DTXSID5047035; (E)-2-DECENAL [FCC]; FEMA 2366; CHEBI:133455; ZINC1571216; Tox21_302302; LMFA06000053; trans-2-Decenal, analytical standard; AKOS015839092; trans-2-Decenal, >=95.0% (GC); trans-2-Decenal, >=95%, FCC, FG; NCGC00256196-01; AS-44363; LS-13867; trans-2-decen-1-al FCC, No Antioxidant; CAS-3913-81-3; D1406; D1642; A873709; Q27277030; trans-2-Decen-1-al (contains trans-2-decen-1-al diethyl acetal); trans-2-Decen-1-al (contaisn trans-2-decen-1-al diethyl acetal) (10% in ethanol); trans-2-Decenal
CAS 3913-81-3
PubChem CID 5283345
ChEMBL ID CHEMBL507518
*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: Medium-chain aldehydes

ClassyFire Version 1.0
PMID:27867422

NPs Species Source

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NPs Physi-Chem Properties

Molecular Weight: 154.25 ALogp: 3.7
HBD: 0 HBA: 1
Rotatable Bonds: 7 Lipinski's rule of five: Accepted
Polar Surface Area: 17.1 Aromatic Rings: 0
Heavy Atoms: 11 QED Weighted: 0.309

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.379 MDCK Permeability: 0.00003050
Pgp-inhibitor: 0.002 Pgp-substrate: 0.001
Human Intestinal Absorption (HIA): 0.006 20% Bioavailability (F20%): 0.682
30% Bioavailability (F30%): 0.969

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.997 Plasma Protein Binding (PPB): 85.57%
Volume Distribution (VD): 0.856 Fu: 16.58%

ADMET: Metabolism

CYP1A2-inhibitor: 0.954 CYP1A2-substrate: 0.687
CYP2C19-inhibitor: 0.714 CYP2C19-substrate: 0.793
CYP2C9-inhibitor: 0.37 CYP2C9-substrate: 0.963
CYP2D6-inhibitor: 0.089 CYP2D6-substrate: 0.855
CYP3A4-inhibitor: 0.077 CYP3A4-substrate: 0.142

ADMET: Excretion

Clearance (CL): 3.504 Half-life (T1/2): 0.5

ADMET: Toxicity

hERG Blockers: 0.042 Human Hepatotoxicity (H-HT): 0.046
Drug-inuced Liver Injury (DILI): 0.08 AMES Toxicity: 0.569
Rat Oral Acute Toxicity: 0.05 Maximum Recommended Daily Dose: 0.056
Skin Sensitization: 0.955 Carcinogencity: 0.653
Eye Corrosion: 0.982 Eye Irritation: 0.986
Respiratory Toxicity: 0.945
*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.