Natural Product: ENC001588

NPs Basic Information

Download MOL File
Name
2-Dodecenoic acid
Molecular Formula C12H22O2
IUPAC Name*
(E)-dodec-2-enoic acid
SMILES
CCCCCCCCC/C=C/C(=O)O
InChI
InChI=1S/C12H22O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h10-11H,2-9H2,1H3,(H,13,14)/b11-10+
InChIKey
PAWGRNGPMLVJQH-ZHACJKMWSA-N
Synonyms
2-Dodecenoic acid; Dodec-2-enoic acid; (E)-dodec-2-enoic acid; trans-2-Dodecenoic acid; 32466-54-9; 4412-16-2; (2E)-dodec-2-enoic acid; (2E)-2-Dodecenoic acid; trans-dodec-2-enoic acid; 2E-Lauroleic acid; 2E-Dodecenoic acid; (E)-2-dodecenoic acid; 1289-45-8; C12:1n-10; TRANS-2-DODECENOICACID; 2-Dodecensaeure; 2t-Dodecensaeure; Dodec-2-ensaeure; Dodec-2-enoicacid; EINECS 224-569-1; Dodecen-(2t)-saeure; trans-2-lauroleic acid; 12:1, n-10 trans; C12:1, n-10 trans; CHEMBL4281333; CHEBI:37162; CHEBI:38371; DTXSID401343611; AMY37907; ZINC1689827; LMFA01030788; MFCD00045906; NSC 59856; AKOS008105134; AS-57983; WS-00320; AI3-11152; C12:1; CS-0152270; D5660; EN300-65552; EN300-365600; W16764; A826494; A934942; Q27117056; Q27117632; Z336127680; 3X1
CAS 1289-45-8
PubChem CID 5282729
ChEMBL ID CHEMBL4281333
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Lipids and lipid-like mol
      • Class: Fatty Acyls
        • Subclass: Fatty acids and conjugate
          • Direct Parent: Medium-chain fatty acids

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: 198.3 ALogp: 4.8
HBD: 1 HBA: 2
Rotatable Bonds: 9 Lipinski's rule of five: Accepted
Polar Surface Area: 37.3 Aromatic Rings: 0
Heavy Atoms: 14 QED Weighted: 0.439

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.648 MDCK Permeability: 0.00002280
Pgp-inhibitor: 0 Pgp-substrate: 0.001
Human Intestinal Absorption (HIA): 0.008 20% Bioavailability (F20%): 0.008
30% Bioavailability (F30%): 0.104

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.768 Plasma Protein Binding (PPB): 96.48%
Volume Distribution (VD): 0.321 Fu: 3.13%

ADMET: Metabolism

CYP1A2-inhibitor: 0.073 CYP1A2-substrate: 0.211
CYP2C19-inhibitor: 0.029 CYP2C19-substrate: 0.282
CYP2C9-inhibitor: 0.205 CYP2C9-substrate: 0.977
CYP2D6-inhibitor: 0.003 CYP2D6-substrate: 0.104
CYP3A4-inhibitor: 0.018 CYP3A4-substrate: 0.033

ADMET: Excretion

Clearance (CL): 4.313 Half-life (T1/2): 0.797

ADMET: Toxicity

hERG Blockers: 0.009 Human Hepatotoxicity (H-HT): 0.02
Drug-inuced Liver Injury (DILI): 0.021 AMES Toxicity: 0.006
Rat Oral Acute Toxicity: 0.026 Maximum Recommended Daily Dose: 0.019
Skin Sensitization: 0.871 Carcinogencity: 0.267
Eye Corrosion: 0.992 Eye Irritation: 0.992
Respiratory Toxicity: 0.289
*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.