NPs Basic Information

Name
Phenylalanine
Molecular Formula C9H11NO2
IUPAC Name*
(2S)-2-amino-3-phenylpropanoic acid
SMILES
C1=CC=C(C=C1)C[C@@H](C(=O)O)N
InChI
InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1
InChIKey
COLNVLDHVKWLRT-QMMMGPOBSA-N
Synonyms
L-phenylalanine; phenylalanine; 63-91-2; 3-Phenyl-L-alanine; (2S)-2-amino-3-phenylpropanoic acid; (S)-2-Amino-3-phenylpropanoic acid; (S)-Phenylalanine; (S)-2-Amino-3-phenylpropionic acid; beta-Phenyl-L-alanine; (L)-Phenylalanine; 3-Phenylalanine; H-Phe-OH; Antibiotic FN 1636; L-Alanine, phenyl-; Alanine, 3-phenyl-; L-Antibiotic FN 1636; (S)-alpha-Amino-beta-phenylpropionic acid; L-Alanine, 3-phenyl-; Phenylalanine (VAN); Fenilalanina [Spanish]; Phenylalaninum [Latin]; (S)-alpha-Aminohydrocinnamic acid; Alanine, phenyl-, L-; FEMA No. 3585; (S)-(-)-Phenylalanine; beta-Phenylalnine, (-)-; (S)-alpha-Amino-benzenepropanoic acid; Phenylalanine, L-; Hydrocinnamic acid, alpha-amino-; 2-Amino-3-phenylpropionic acid, L-; Phenylalanine [USAN:INN:JAN]; HSDB 1825; alpha-Aminohydrocinnamic acid, L-; alpha-Amino-beta-phenylpropionic acid, L-; Benzenepropanoic acid, alpha-amino-, (S)-; fenilalanina; phe; alpha-Aminohydrocinnamic acid; endophenyl; NSC 79477; L-Phe; laevo-phenyl alanine; 67675-33-6; L-PHENYLALININE; CHEMBL301523; CHEBI:17295; 47E5O17Y3R; NSC-79477; Phenylalaninum; MFCD00064227; Phenylalamine; Phenylalanine (L-Phenylalanine); Alanine, phenyl-; .beta.-Phenylalanine; Phenyl-.alpha.-alanine; L-.beta.-Phenylalanine; .beta.-Phenyl-L-alanine; (-)-.beta.-Phenylalanine; EINECS 200-568-1; .alpha.-Aminohydrocinnamic acid; .beta.-Phenyl-.alpha.-alanine; Phenylalanine (USP/INN); L-phenylaniline; Hydrocinnamic acid, .alpha.-amino-; UNII-47E5O17Y3R; CCRIS 4254; .beta.-Phenyl-.alpha.-alanine, l-; L-phenyl Alanine; PheOH; 1usi; NCI9959; (-)-phenylalanine; .alpha.-Amino-.beta.-phenylpropionic acid; racemic phenylalanine; Phenylalanine [USAN:USP:INN:JAN]; 1f2p; alpha-Aminohydrocinnamate; (-)-beta-Phenylalanine; L-Phenylalanine, 99%; beta-Phenyl-alpha-alanine; L-Phenylalanine (JP17); PHENYLALANINE [II]; PHENYLALANINE [MI]; bmse000045; bmse000900; bmse000921; bmse001016; PHENYLALANINE [INN]; SCHEMBL8119; NCIStruc1_000204; NCIStruc2_000248; PHENYLALANINE [HSDB]; PHENYLALANINE [INCI]; PHENYLALANINE [USAN]; L-(-)-PHENYLALANINE; PHENYLALANINE [VANDF]; (S)-alpha-Aminohydrocinnamate; L-Phenylalanine (H-Phe-OH); L-PHENYLALANINE [FCC]; L-PHENYLALANINE [JAN]; PHENYLALANINE [MART.]; L-2-Amino-3-phenylpropionate; L-PHENYLALANINE [FHFI]; L-Phenylalanine, 99%, FCC; PHENYLALANINE [WHO-DD]; GTPL3313; (S)-alpha-Aminobenzenepropanoate; 3-Amino-4-phenyl-butanoic acid; DTXSID4040763; (S)-2-amino-3-phenylpropanoate; BDBM18073; (S)-2-Amino-3-phenylpropionate; 1F9436B3-8B0D-4AC6-A004-4249B0BDA436; L-PHENYLALANINE [USP-RS]; L-Phenylalanine non-animal source; (S)-alpha-Amino-benzenepropanoate; L-2-Amino-3-phenylpropionic acid; ZINC105196; HY-N0215; L-2-amino-3-phenyl-propionic acid; PHENYLALANINE [EP MONOGRAPH]; (S)-alpha-Aminobenzenepropanoic acid; AC8117; CCG-37572; NCGC00013103; PHENYLALANINE [USP MONOGRAPH]; L-[2,3,4,5,6-3H]phenylalanine; (S)-alpha-Amino-beta-phenylpropionate; AKOS010373257; AKOS015853585; (S)-.alpha.-Aminobenzenepropanoic acid; DB00120; L-Phenylalanine, Vetec(TM), 98.5%; L-Phenylalanine, reagent grade, >=98%; LEUCINE IMPURITY C [EP IMPURITY]; NCGC00013103-02; NCGC00013103-03; NCGC00013103-04; NCGC00013103-05; NCGC00095047-01; NCGC00095047-02; NCGC00095047-03; NCGC00095047-04; AC-22417; AS-14129; BP-20538; TYROSINE IMPURITY A [EP IMPURITY]; DB-029978; L-Phenylalanine, 99%, natural, FCC, FG; AM20060774; NATEGLINIDE IMPURITY D [EP IMPURITY]; P0134; Benzenepropanoic acid, .alpha.-amino-, (S)-; EN300-52626; L-Phenylalanine, BioUltra, >=99.0% (NT); 63P912; A20654; C00079; D00021; M02961; L-Phenylalanine, SAJ special grade, >=99.0%; Q170545; L-.ALPHA.-AMINO-.BETA.-PHENYLPROPIONIC ACID; L-Phenylalanine, Vetec(TM) reagent grade, >=98%; Q-201326; L-Phenylalanine, Cell Culture Reagent (H-L-Phe-OH); LYSINE HYDROCHLORIDE IMPURITY B [EP IMPURITY]; F0001-2360; Z756430566; L-Phenylalanine, certified reference material, TraceCERT(R); Phenylalanine, European Pharmacopoeia (EP) Reference Standard; 3-(2-AMINOETHYL)-1,3-THIAZOLIDINE-2,4-DIONEHYDROCHLORIDE; L-Phenylalanine, United States Pharmacopeia (USP) Reference Standard; L(-)-phenylalanine; Beta-phenylalanine;Dl-2-amino-3-phenylpropanoic acid;; L-Phenylalanine, analytical standard, for Nitrogen Determination According to Kjeldahl Method; L-Phenylalanine, Pharmaceutical Secondary Standard; Certified Reference Material; L-Phenylalanine, from non-animal source, meets EP, JP, USP testing specifications, suitable for cell culture, 98.5-101.0%
CAS 63-91-2
PubChem CID 6140
ChEMBL ID CHEMBL301523
*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: Phenylalanine and derivat

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: 165.19 ALogp: -1.5
HBD: 2 HBA: 3
Rotatable Bonds: 3 Lipinski's rule of five: Accepted
Polar Surface Area: 63.3 Aromatic Rings: 1
Heavy Atoms: 12 QED Weighted: 0.703

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.579 MDCK Permeability: 0.00106742
Pgp-inhibitor: 0 Pgp-substrate: 0.159
Human Intestinal Absorption (HIA): 0.016 20% Bioavailability (F20%): 0.001
30% Bioavailability (F30%): 0

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.524 Plasma Protein Binding (PPB): 31.09%
Volume Distribution (VD): 0.42 Fu: 69.74%

ADMET: Metabolism

CYP1A2-inhibitor: 0.062 CYP1A2-substrate: 0.049
CYP2C19-inhibitor: 0.043 CYP2C19-substrate: 0.09
CYP2C9-inhibitor: 0.005 CYP2C9-substrate: 0.169
CYP2D6-inhibitor: 0.154 CYP2D6-substrate: 0.322
CYP3A4-inhibitor: 0.013 CYP3A4-substrate: 0.099

ADMET: Excretion

Clearance (CL): 13.104 Half-life (T1/2): 0.763

ADMET: Toxicity

hERG Blockers: 0.093 Human Hepatotoxicity (H-HT): 0.193
Drug-inuced Liver Injury (DILI): 0.017 AMES Toxicity: 0.015
Rat Oral Acute Toxicity: 0.693 Maximum Recommended Daily Dose: 0.014
Skin Sensitization: 0.257 Carcinogencity: 0.05
Eye Corrosion: 0.014 Eye Irritation: 0.127
Respiratory Toxicity: 0.331
*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
ENC001819 0.610 D0R1CR 1.000
ENC000054 0.605 D05BMG 0.605
ENC000717 0.574 D0T3LF 0.605
ENC005854 0.564 D01CRB 0.545
ENC000219 0.564 D05EJG 0.531
ENC000004 0.561 D05OIS 0.514
ENC000129 0.545 D0P6UB 0.488
ENC001906 0.536 D07ONP 0.468
ENC000140 0.531 D0RA5Q 0.460
ENC001904 0.527 D08HVR 0.458
*Note: the compound similarity was calculated by RDKIT.