Natural Product: ENC003077

NPs Basic Information

Download MOL File
Name
l-Leucine, N-cyclopropylcarbonyl-, hexadecyl ester
Molecular Formula C26H49NO3
IUPAC Name*
hexadecyl 2-(cyclopropanecarbonylamino)-4-methylpentanoate
SMILES
CCCCCCCCCCCCCCCCOC(=O)C(CC(C)C)NC(=O)C1CC1
InChI
InChI=1S/C26H49NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-30-26(29)24(21-22(2)3)27-25(28)23-18-19-23/h22-24H,4-21H2,1-3H3,(H,27,28)
InChIKey
LZBWPYUZOKAADA-UHFFFAOYSA-N
Synonyms
l-Leucine, N-cyclopropylcarbonyl-, hexadecyl ester
CAS NA
PubChem CID 91721477
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organic acids and derivat
      • Class: Carboxylic acids and deri
        • Subclass: Amino acids, peptides, an
          • Direct Parent: Leucine and derivatives

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: 423.7 ALogp: 9.4
HBD: 1 HBA: 3
Rotatable Bonds: 21 Lipinski's rule of five: Rejected
Polar Surface Area: 55.4 Aromatic Rings: 1
Heavy Atoms: 30 QED Weighted: 0.171

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.88 MDCK Permeability: 0.00001780
Pgp-inhibitor: 0.003 Pgp-substrate: 0.001
Human Intestinal Absorption (HIA): 0.001 20% Bioavailability (F20%): 0.915
30% Bioavailability (F30%): 0.996

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.044 Plasma Protein Binding (PPB): 97.23%
Volume Distribution (VD): 0.871 Fu: 1.90%

ADMET: Metabolism

CYP1A2-inhibitor: 0.064 CYP1A2-substrate: 0.235
CYP2C19-inhibitor: 0.423 CYP2C19-substrate: 0.103
CYP2C9-inhibitor: 0.201 CYP2C9-substrate: 0.954
CYP2D6-inhibitor: 0.321 CYP2D6-substrate: 0.105
CYP3A4-inhibitor: 0.633 CYP3A4-substrate: 0.138

ADMET: Excretion

Clearance (CL): 3.428 Half-life (T1/2): 0.053

ADMET: Toxicity

hERG Blockers: 0.728 Human Hepatotoxicity (H-HT): 0.228
Drug-inuced Liver Injury (DILI): 0.523 AMES Toxicity: 0.008
Rat Oral Acute Toxicity: 0.056 Maximum Recommended Daily Dose: 0.01
Skin Sensitization: 0.933 Carcinogencity: 0.048
Eye Corrosion: 0.009 Eye Irritation: 0.052
Respiratory Toxicity: 0.685
*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.