Natural Product: ENC001333

NPs Basic Information

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Name
2-Aminophenylacetic acid
Molecular Formula C8H9NO2
IUPAC Name*
2-(2-aminophenyl)acetic acid
SMILES
C1=CC=C(C(=C1)CC(=O)O)N
InChI
InChI=1S/C8H9NO2/c9-7-4-2-1-3-6(7)5-8(10)11/h1-4H,5,9H2,(H,10,11)
InChIKey
KHMNCHDUSFCTGK-UHFFFAOYSA-N
Synonyms
2-Aminophenylacetic acid; 3342-78-7; 2-(2-aminophenyl)acetic acid; (2-Aminophenyl)acetic acid; Benzeneacetic acid, 2-amino-; MFCD03701521; 2-aminophenylaceticacid; 2-Aminophenacetic acid; (2-Amino-phenyl)-acetic acid; 2-amino-benzeneacetic acid; 2-amino-phenyl-acetic acid; SCHEMBL72851; Discontinued See I627300; (2-Aminophenyl)acetic acid #; O-AMINOPHENYLACETIC ACID; DTXSID50342684; CHEBI:149652; ACT09016; ZINC2509868; (2-Aminophenyl)acetic acid AldrichCPR; AKOS000104761; AB15776; AM83001; (2-Aminophenyl)acetic acid, AldrichCPR; AS-32912; SY101243; DB-020543; BB 0244246; FT-0634786; EN300-64160; 342A787; A821769; 2,5-PYRIDINEDICARBOXYLICACIDDI-N-PROPYLESTER; J-500636
CAS 3342-78-7
PubChem CID 583776
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Benzenoids
      • Class: Benzene and substituted d
        • Subclass: Aniline and substituted a
          • Direct Parent: Aniline and substituted a

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: 151.16 ALogp: 0.7
HBD: 2 HBA: 3
Rotatable Bonds: 2 Lipinski's rule of five: Accepted
Polar Surface Area: 63.3 Aromatic Rings: 1
Heavy Atoms: 11 QED Weighted: 0.626

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.127 MDCK Permeability: 0.00017769
Pgp-inhibitor: 0 Pgp-substrate: 0.152
Human Intestinal Absorption (HIA): 0.008 20% Bioavailability (F20%): 0.004
30% Bioavailability (F30%): 0.005

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.305 Plasma Protein Binding (PPB): 43.57%
Volume Distribution (VD): 0.259 Fu: 61.71%

ADMET: Metabolism

CYP1A2-inhibitor: 0.034 CYP1A2-substrate: 0.083
CYP2C19-inhibitor: 0.041 CYP2C19-substrate: 0.153
CYP2C9-inhibitor: 0.033 CYP2C9-substrate: 0.85
CYP2D6-inhibitor: 0.024 CYP2D6-substrate: 0.379
CYP3A4-inhibitor: 0.01 CYP3A4-substrate: 0.153

ADMET: Excretion

Clearance (CL): 7.114 Half-life (T1/2): 0.808

ADMET: Toxicity

hERG Blockers: 0.012 Human Hepatotoxicity (H-HT): 0.232
Drug-inuced Liver Injury (DILI): 0.931 AMES Toxicity: 0.315
Rat Oral Acute Toxicity: 0.13 Maximum Recommended Daily Dose: 0.009
Skin Sensitization: 0.705 Carcinogencity: 0.164
Eye Corrosion: 0.457 Eye Irritation: 0.963
Respiratory Toxicity: 0.126
*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
ENC000409 0.667 D07HBX 0.425
ENC000054 0.526 D0TG1H 0.407
ENC000043 0.523 D0R1CR 0.400
ENC000160 0.465 D05EJG 0.385
ENC000303 0.463 D0Y7EM 0.382
ENC000108 0.425 D0U1OM 0.371
ENC000004 0.419 D01ZJK 0.356
ENC000219 0.415 D0GY5Z 0.354
ENC005854 0.415 D07ONP 0.347
ENC000013 0.410 D0X9RY 0.341
*Note: the compound similarity was calculated by RDKIT.