Natural Product: ENC001398

NPs Basic Information

Download MOL File
Name
2,4-Di-tert-butyl-6-nitrophenol
Molecular Formula C14H21NO3
IUPAC Name*
2,4-ditert-butyl-6-nitrophenol
SMILES
CC(C)(C)C1=CC(=C(C(=C1)[N+](=O)[O-])O)C(C)(C)C
InChI
InChI=1S/C14H21NO3/c1-13(2,3)9-7-10(14(4,5)6)12(16)11(8-9)15(17)18/h7-8,16H,1-6H3
InChIKey
GVKJWGRAPDVEMC-UHFFFAOYSA-N
Synonyms
2,4-di-tert-butyl-6-nitrophenol; 20039-94-5; 2,4-Ditert-butyl-6-nitrophenol; 2,4-di(tert-butyl)-6-nitrophenol; 2,4-Bis(tert-butyl)-6-nitrophenol; 2,4-Di-tert-butyl-6-nitro-phenol; Oprea1_424164; SCHEMBL397532; 6-nitro-2,4-di(t-butyl)phenol; DTXSID60346991; 2-Nitro-4,6-di-tert-butylphenol; 2,4-Ditert-butyl-6-nitrophenol #; MFCD00026282; Phenol, 2,4-di-t-butyl-6-nitro-; ZINC19595547; AKOS005157635; AS-8020; DB-030591; CS-0216452; FT-0747825; EC-000.2107; EN300-43568; W16005; J-012969; Z442015012
CAS 20039-94-5
PubChem CID 616897
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Benzenoids
      • Class: Phenols
        • Subclass: Nitrophenols
          • Direct Parent: Nitrophenols

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: 251.32 ALogp: 5.3
HBD: 1 HBA: 3
Rotatable Bonds: 2 Lipinski's rule of five: Accepted
Polar Surface Area: 66.0 Aromatic Rings: 1
Heavy Atoms: 18 QED Weighted: 0.588

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.803 MDCK Permeability: 0.00001670
Pgp-inhibitor: 0.662 Pgp-substrate: 0.004
Human Intestinal Absorption (HIA): 0.687 20% Bioavailability (F20%): 0.699
30% Bioavailability (F30%): 0.129

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.872 Plasma Protein Binding (PPB): 99.73%
Volume Distribution (VD): 1.311 Fu: 3.70%

ADMET: Metabolism

CYP1A2-inhibitor: 0.925 CYP1A2-substrate: 0.933
CYP2C19-inhibitor: 0.93 CYP2C19-substrate: 0.574
CYP2C9-inhibitor: 0.856 CYP2C9-substrate: 0.896
CYP2D6-inhibitor: 0.776 CYP2D6-substrate: 0.667
CYP3A4-inhibitor: 0.496 CYP3A4-substrate: 0.446

ADMET: Excretion

Clearance (CL): 3.096 Half-life (T1/2): 0.296

ADMET: Toxicity

hERG Blockers: 0.024 Human Hepatotoxicity (H-HT): 0.344
Drug-inuced Liver Injury (DILI): 0.088 AMES Toxicity: 0.013
Rat Oral Acute Toxicity: 0.315 Maximum Recommended Daily Dose: 0.513
Skin Sensitization: 0.933 Carcinogencity: 0.179
Eye Corrosion: 0.054 Eye Irritation: 0.918
Respiratory Toxicity: 0.946
*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
ENC000725 0.545 D0W7WC 0.309
ENC000610 0.545 D09EBS 0.297
ENC000708 0.544 D0BC2E 0.297
ENC005113 0.537 D0H2DQ 0.288
ENC000185 0.537 D0Y4DY 0.288
ENC000695 0.509 D0J1VY 0.272
ENC000744 0.509 D0Y7PG 0.269
ENC000079 0.491 D00NJL 0.267
ENC000346 0.491 D06YPU 0.254
ENC000611 0.456 D01JFT 0.250
*Note: the compound similarity was calculated by RDKIT.