Natural Product: ENC002070

NPs Basic Information

Download MOL File
Name
N-Acetyl-d-serine
Molecular Formula C5H9NO4
IUPAC Name*
(2R)-2-acetamido-3-hydroxypropanoic acid
SMILES
CC(=O)N[C@H](CO)C(=O)O
InChI
InChI=1S/C5H9NO4/c1-3(8)6-4(2-7)5(9)10/h4,7H,2H2,1H3,(H,6,8)(H,9,10)/t4-/m1/s1
InChIKey
JJIHLJJYMXLCOY-SCSAIBSYSA-N
Synonyms
N-Acetyl-d-serine; 152612-69-6; (2R)-2-acetamido-3-hydroxypropanoic acid; (R)-2-acetamido-3-hydroxypropanoic acid; 2-Acetylamino-3-hydroxy-propionic acid; Acetyl-D-serine; Ac-D-Ser-OH; D-Serine, N-acetyl-; SCHEMBL2122264; DTXSID401316393; ZINC158174; AKOS006349344; (R)-2-acetamido-3-hydroxypropanoicacid; 359015-97-7; AM806412; CS-0139824; (R)-3-Hydroxy-2-(acetylamino)propanoic acid; W10597; EN300-2952177; A908026
CAS 152612-69-6
PubChem CID 10844522
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: N-acyl-alpha amino acids

ClassyFire Version 1.0
PMID:27867422

NPs Species Source

Endophyte ID Endophyte Name Family Genus Taxonomy ID GenBank ID Closest GenBank ID Reference
Endophyte ID Endophyte Name Family Genus Taxonomy ID GenBank ID Closest GenBank ID Reference

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

Bioactivity Name Target ID Target Name Target Type Target Organism Target Organism ID Potency of Bioactivity Activity Type Value Unit Endophyte ID Endophyte Name
Bioactivity Name Target ID Target Name Target Type Target Organism Target Organism ID Potency of Bioactivity Activity Type Value Unit Endophyte ID Endophyte Name

NPs Physi-Chem Properties

Molecular Weight: 147.13 ALogp: -1.2
HBD: 3 HBA: 4
Rotatable Bonds: 3 Lipinski's rule of five: Accepted
Polar Surface Area: 86.6 Aromatic Rings: 0
Heavy Atoms: 10 QED Weighted: 0.483

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.312 MDCK Permeability: 0.00583141
Pgp-inhibitor: 0 Pgp-substrate: 0.097
Human Intestinal Absorption (HIA): 0.322 20% Bioavailability (F20%): 0.043
30% Bioavailability (F30%): 0.421

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.209 Plasma Protein Binding (PPB): 27.16%
Volume Distribution (VD): 0.623 Fu: 77.29%

ADMET: Metabolism

CYP1A2-inhibitor: 0.004 CYP1A2-substrate: 0.074
CYP2C19-inhibitor: 0.024 CYP2C19-substrate: 0.064
CYP2C9-inhibitor: 0.003 CYP2C9-substrate: 0.099
CYP2D6-inhibitor: 0.003 CYP2D6-substrate: 0.092
CYP3A4-inhibitor: 0.004 CYP3A4-substrate: 0.033

ADMET: Excretion

Clearance (CL): 2.177 Half-life (T1/2): 0.85

ADMET: Toxicity

hERG Blockers: 0.014 Human Hepatotoxicity (H-HT): 0.043
Drug-inuced Liver Injury (DILI): 0.03 AMES Toxicity: 0.234
Rat Oral Acute Toxicity: 0.001 Maximum Recommended Daily Dose: 0.21
Skin Sensitization: 0.826 Carcinogencity: 0.009
Eye Corrosion: 0.003 Eye Irritation: 0.05
Respiratory Toxicity: 0.058
*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.

Similar Compounds*

Compounds similar to EMNPD with top10 similarity:

Similar NPs Similar Drugs
NPs ID NPs 2D Structure Similarity Score TTD ID Drug 2D Structure Similarity Score
ENC005538 0.538 D06XGW 0.667
ENC000717 0.435 D01FJT 0.390
ENC002451 0.364 D0Z0MG 0.381
ENC000061 0.357 D0G4JI 0.357
ENC005220 0.323 D02UDJ 0.355
ENC005488 0.313 D07WXE 0.340
ENC000418 0.313 D0A8CJ 0.316
ENC000037 0.310 D00ENY 0.316
ENC000001 0.306 D08QGD 0.300
ENC002873 0.302 D0X5SI 0.293
*Note: the compound similarity was calculated by RDKIT.