Natural Product: ENC000760

NPs Basic Information

Download MOL File
Name
D-Methionine
Molecular Formula C5H11NO2S
IUPAC Name*
(2R)-2-amino-4-methylsulfanylbutanoic acid
SMILES
CSCC[C@H](C(=O)O)N
InChI
InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m1/s1
InChIKey
FFEARJCKVFRZRR-SCSAIBSYSA-N
Synonyms
D-Methionine; 348-67-4; H-D-Met-OH; (R)-Methionine; methionine; D-Methionin; D-Metionien; METHIONINE, D-; (R)-2-amino-4-(methylthio)butanoic acid; (2R)-2-amino-4-(methylsulfanyl)butanoic acid; MRx-1024; Methionine d-form; (2R)-2-amino-4-methylsulfanylbutanoic acid; R-Methionine; CHEBI:16867; D-2-Amino-4-(methylthio)butyric acid; CHEMBL1234268; MED; 868496F25R; D-2-Amino-4-(methylthio)butanoic acid; MFCD00002622; Methionine D-; (R)-2-Amino-4-(methylmercapto)butyric acid; D-Metionien [Australian]; NSC-45689; L-Methionine;; UNII-868496F25R; D-Met; EINECS 206-483-6; NSC 45689; D-Met-OH; bmse000450; D-Methionine;MRX-1024; SCHEMBL126688; S-METHYL-D-HOMOCYSTEINE; METHIONINE D-FORM [MI]; DTXSID90883369; D-Methionine, >=98% (HPLC); ACT04819; ZINC1532766; BDBM50463194; s4494; AKOS015852500; AC-8661; AM81977; CS-7880; DB02893; NCGC00163337-01; AC-12369; DS-15125; HY-13694; (R)-2-Amino-4-methylsulfanyl-butyric acid; D-Methionine, puriss., >=99.0% (NT); DB-038140; M0102; EN300-72154; C00855; 348M674; A822453; J-300192; Q-101531; Q27093862; Z1147215595
CAS 348-67-4
PubChem CID 84815
ChEMBL ID CHEMBL1234268
*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: Methionine and derivative

ClassyFire Version 1.0
PMID:27867422

NPs Species Source

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NPs Physi-Chem Properties

Molecular Weight: 149.21 ALogp: -1.9
HBD: 2 HBA: 4
Rotatable Bonds: 4 Lipinski's rule of five: Accepted
Polar Surface Area: 88.6 Aromatic Rings: 0
Heavy Atoms: 9 QED Weighted: 0.612

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.747 MDCK Permeability: 0.00000896
Pgp-inhibitor: 0.001 Pgp-substrate: 0.026
Human Intestinal Absorption (HIA): 0.008 20% Bioavailability (F20%): 0.002
30% Bioavailability (F30%): 0

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.605 Plasma Protein Binding (PPB): 11.97%
Volume Distribution (VD): 0.485 Fu: 85.90%

ADMET: Metabolism

CYP1A2-inhibitor: 0.012 CYP1A2-substrate: 0.063
CYP2C19-inhibitor: 0.027 CYP2C19-substrate: 0.063
CYP2C9-inhibitor: 0.009 CYP2C9-substrate: 0.319
CYP2D6-inhibitor: 0.016 CYP2D6-substrate: 0.24
CYP3A4-inhibitor: 0.012 CYP3A4-substrate: 0.057

ADMET: Excretion

Clearance (CL): 9.051 Half-life (T1/2): 0.786

ADMET: Toxicity

hERG Blockers: 0.015 Human Hepatotoxicity (H-HT): 0.08
Drug-inuced Liver Injury (DILI): 0.018 AMES Toxicity: 0.011
Rat Oral Acute Toxicity: 0.101 Maximum Recommended Daily Dose: 0.013
Skin Sensitization: 0.147 Carcinogencity: 0.287
Eye Corrosion: 0.012 Eye Irritation: 0.105
Respiratory Toxicity: 0.235
*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.