Natural Product: ENC002789

NPs Basic Information

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Name
Arginyl-Asparagine
Molecular Formula C10H20N6O4
IUPAC Name*
(2S)-4-amino-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoic acid
SMILES
C(C[C@@H](C(=O)N[C@@H](CC(=O)N)C(=O)O)N)CN=C(N)N
InChI
InChI=1S/C10H20N6O4/c11-5(2-1-3-15-10(13)14)8(18)16-6(9(19)20)4-7(12)17/h5-6H,1-4,11H2,(H2,12,17)(H,16,18)(H,19,20)(H4,13,14,15)/t5-,6-/m0/s1
InChIKey
JSLGXODUIAFWCF-WDSKDSINSA-N
Synonyms
Arg-Asn; Arginyl-Asparagine; L-Arginyl-L-Asparagine; arginylasparagine; RN dipeptide; R-N Dipeptide; Arginine Asparagine dipeptide; Arginine-Asparagine dipeptide; CHEBI:157790; (2S)-4-amino-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoic acid
CAS 68040-95-9
PubChem CID 53972225
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: Dipeptides

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: 288.3 ALogp: -6.0
HBD: 6 HBA: 6
Rotatable Bonds: 9 Lipinski's rule of five: Rejected
Polar Surface Area: 200.0 Aromatic Rings: 0
Heavy Atoms: 20 QED Weighted: 0.15

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -6.944 MDCK Permeability: 0.00124523
Pgp-inhibitor: 0 Pgp-substrate: 0.382
Human Intestinal Absorption (HIA): 0.038 20% Bioavailability (F20%): 0.899
30% Bioavailability (F30%): 0.988

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.347 Plasma Protein Binding (PPB): 7.80%
Volume Distribution (VD): 0.475 Fu: 92.17%

ADMET: Metabolism

CYP1A2-inhibitor: 0.001 CYP1A2-substrate: 0.014
CYP2C19-inhibitor: 0.026 CYP2C19-substrate: 0.036
CYP2C9-inhibitor: 0.078 CYP2C9-substrate: 0.04
CYP2D6-inhibitor: 0.002 CYP2D6-substrate: 0.172
CYP3A4-inhibitor: 0.002 CYP3A4-substrate: 0.004

ADMET: Excretion

Clearance (CL): 2.058 Half-life (T1/2): 0.619

ADMET: Toxicity

hERG Blockers: 0.047 Human Hepatotoxicity (H-HT): 0.033
Drug-inuced Liver Injury (DILI): 0.012 AMES Toxicity: 0.037
Rat Oral Acute Toxicity: 0.028 Maximum Recommended Daily Dose: 0.01
Skin Sensitization: 0.163 Carcinogencity: 0.038
Eye Corrosion: 0.003 Eye Irritation: 0.018
Respiratory Toxicity: 0.059
*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.