Natural Product: ENC000665

NPs Basic Information

Download MOL File
Name
4-Hydroxybenzamide
Molecular Formula C7H7NO2
IUPAC Name*
4-hydroxybenzamide
SMILES
C1=CC(=CC=C1C(=O)N)O
InChI
InChI=1S/C7H7NO2/c8-7(10)5-1-3-6(9)4-2-5/h1-4,9H,(H2,8,10)
InChIKey
QXSAKPUBHTZHKW-UHFFFAOYSA-N
Synonyms
4-Hydroxybenzamide; 619-57-8; p-Hydroxybenzamide; Benzamide, 4-hydroxy-; 4-Hydroxy-benzamide; MFCD00007997; 9OU5YD093J; CHEMBL123617; NSC-524134; 41911-58-4; UNII-9OU5YD093J; 4-carbamoylphenol; EINECS 210-602-7; NSC 524134; para-hydroxybenzoic amide; AI3-15540; para-hydroxy benzoic amide; 4-Hydroxybenzamide, 98%; 4-hydroxybenzene carboxamide; Oprea1_692786; BENZAMIDE, P-HYDROXY-; SCHEMBL162830; SCHEMBL10792133; DTXSID10210931; P-HYDROXYBENZOIC ACID AMIDE; ZINC157088; AMY16513; 4-hydroxybenzamide 41911-58-4; 4-HYDROXY-BENZOIC ACID,AMIDE; BDBM50106201; NSC524134; AKOS000121433; DS-9435; NCGC00341573-01; DB-054032; FT-0618687; H0200; EN300-18541; D90813; AB00443728-03; A833505; AE-562/40219003; W-105070; Q27272839; Z104502228
CAS 619-57-8
PubChem CID 65052
ChEMBL ID CHEMBL123617
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Benzenoids
      • Class: Benzene and substituted d
        • Subclass: Benzoic acids and derivat
          • Direct Parent: Benzamides

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: 137.14 ALogp: 0.3
HBD: 2 HBA: 2
Rotatable Bonds: 1 Lipinski's rule of five: Accepted
Polar Surface Area: 63.3 Aromatic Rings: 1
Heavy Atoms: 10 QED Weighted: 0.603

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.618 MDCK Permeability: 0.00000989
Pgp-inhibitor: 0 Pgp-substrate: 0.99
Human Intestinal Absorption (HIA): 0.008 20% Bioavailability (F20%): 0.009
30% Bioavailability (F30%): 0.887

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.901 Plasma Protein Binding (PPB): 53.92%
Volume Distribution (VD): 0.99 Fu: 64.85%

ADMET: Metabolism

CYP1A2-inhibitor: 0.366 CYP1A2-substrate: 0.174
CYP2C19-inhibitor: 0.072 CYP2C19-substrate: 0.059
CYP2C9-inhibitor: 0.033 CYP2C9-substrate: 0.638
CYP2D6-inhibitor: 0.024 CYP2D6-substrate: 0.47
CYP3A4-inhibitor: 0.021 CYP3A4-substrate: 0.162

ADMET: Excretion

Clearance (CL): 13.435 Half-life (T1/2): 0.543

ADMET: Toxicity

hERG Blockers: 0.077 Human Hepatotoxicity (H-HT): 0.069
Drug-inuced Liver Injury (DILI): 0.386 AMES Toxicity: 0.014
Rat Oral Acute Toxicity: 0.298 Maximum Recommended Daily Dose: 0.009
Skin Sensitization: 0.168 Carcinogencity: 0.295
Eye Corrosion: 0.011 Eye Irritation: 0.981
Respiratory Toxicity: 0.085
*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
ENC000007 0.688 D0U5QK 0.500
ENC000200 0.688 D03UOT 0.485
ENC000195 0.629 D01CRB 0.476
ENC000774 0.583 D0B3QM 0.455
ENC005097 0.579 D02WAB 0.422
ENC001049 0.543 D0W1RY 0.415
ENC000006 0.500 D0Q8ZX 0.395
ENC000072 0.500 D06OAV 0.347
ENC000005 0.486 D0S2BV 0.327
ENC000086 0.485 D09ZQN 0.317
*Note: the compound similarity was calculated by RDKIT.