Natural Product: ENC000918

NPs Basic Information

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Name
Histidylproline
Molecular Formula C11H16N4O3
IUPAC Name*
(2S)-1-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carboxylic acid
SMILES
C1C[C@H](N(C1)C(=O)[C@H](CC2=CN=CN2)N)C(=O)O
InChI
InChI=1S/C11H16N4O3/c12-8(4-7-5-13-6-14-7)10(16)15-3-1-2-9(15)11(17)18/h5-6,8-9H,1-4,12H2,(H,13,14)(H,17,18)/t8-,9-/m0/s1
InChIKey
LNCFUHAPNTYMJB-IUCAKERBSA-N
Synonyms
Histidylproline; His-pro; 20930-58-9; H-His-Pro-OH; histidyl-proline; L-histidyl-L-proline; (2S)-1-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carboxylic acid; Histidinyl-Proline; Histidinylproline; HP dipeptide; H-P Dipeptide; L-His-L-Pro; L-His-L-Pro-OH; L-Histidinyl-L-Proline; Histidine Proline dipeptide; Histidine-Proline dipeptide; L-Proline, 1-L-histidyl-; SCHEMBL4595209; CHEBI:74055; DTXSID50943211; ZINC5116874; HY-111659; CS-0089268; Q27144368; H-P
CAS 20930-58-9
PubChem CID 152322
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: 252.27 ALogp: -2.9
HBD: 3 HBA: 5
Rotatable Bonds: 4 Lipinski's rule of five: Accepted
Polar Surface Area: 112.0 Aromatic Rings: 2
Heavy Atoms: 18 QED Weighted: 0.687

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.846 MDCK Permeability: 0.00000720
Pgp-inhibitor: 0.008 Pgp-substrate: 0.739
Human Intestinal Absorption (HIA): 0.043 20% Bioavailability (F20%): 0.004
30% Bioavailability (F30%): 0.008

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.891 Plasma Protein Binding (PPB): 7.38%
Volume Distribution (VD): 0.384 Fu: 97.72%

ADMET: Metabolism

CYP1A2-inhibitor: 0.006 CYP1A2-substrate: 0.126
CYP2C19-inhibitor: 0.039 CYP2C19-substrate: 0.059
CYP2C9-inhibitor: 0.013 CYP2C9-substrate: 0.535
CYP2D6-inhibitor: 0.01 CYP2D6-substrate: 0.051
CYP3A4-inhibitor: 0.095 CYP3A4-substrate: 0.032

ADMET: Excretion

Clearance (CL): 6.623 Half-life (T1/2): 0.907

ADMET: Toxicity

hERG Blockers: 0.056 Human Hepatotoxicity (H-HT): 0.296
Drug-inuced Liver Injury (DILI): 0.355 AMES Toxicity: 0.007
Rat Oral Acute Toxicity: 0.037 Maximum Recommended Daily Dose: 0.061
Skin Sensitization: 0.597 Carcinogencity: 0.023
Eye Corrosion: 0.003 Eye Irritation: 0.022
Respiratory Toxicity: 0.046
*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.