Natural Product: ENC000744

NPs Basic Information

Download MOL File
Name
2,5-Di-tert-butylphenol
Molecular Formula C14H22O
IUPAC Name*
2,5-ditert-butylphenol
SMILES
CC(C)(C)C1=CC(=C(C=C1)C(C)(C)C)O
InChI
InChI=1S/C14H22O/c1-13(2,3)10-7-8-11(12(15)9-10)14(4,5)6/h7-9,15H,1-6H3
InChIKey
KDBZVULQVCUNNA-UHFFFAOYSA-N
Synonyms
2,5-Di-tert-butylphenol; 5875-45-6; 2,5-ditert-butylphenol; Phenol, 2,5-bis(1,1-dimethylethyl)-; Phenol, 2,5-di-tert-butyl-; 2,5-bis(1,1-Dimethylethyl)phenol; R9R0A277K1; NSC-68767; UNII-R9R0A277K1; NSC68767; EINECS 227-543-8; NSC 68767; 2,5-di-t-butyl phenol; 3,6-di-tert-butylphenol; NCIOpen2_003366; SCHEMBL142987; CHEMBL1795399; DTXSID0064046; CHEBI:143859; ZINC1695283; AKOS016347308; 2,5-DI-TERT-BUTYLHYDROXYBENZENE; CS-0364969; AG-672/25002578; Q27288018
CAS 5875-45-6
PubChem CID 79983
ChEMBL ID CHEMBL1795399
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Benzenoids
      • Class: Benzene and substituted d
        • Subclass: Phenylpropanes
          • Direct Parent: Phenylpropanes

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: 206.32 ALogp: 4.9
HBD: 1 HBA: 1
Rotatable Bonds: 2 Lipinski's rule of five: Accepted
Polar Surface Area: 20.2 Aromatic Rings: 1
Heavy Atoms: 15 QED Weighted: 0.656

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.041 MDCK Permeability: 0.00001090
Pgp-inhibitor: 0.612 Pgp-substrate: 0.007
Human Intestinal Absorption (HIA): 0.717 20% Bioavailability (F20%): 0.988
30% Bioavailability (F30%): 0.989

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.314 Plasma Protein Binding (PPB): 98.43%
Volume Distribution (VD): 4.735 Fu: 4.84%

ADMET: Metabolism

CYP1A2-inhibitor: 0.937 CYP1A2-substrate: 0.931
CYP2C19-inhibitor: 0.787 CYP2C19-substrate: 0.766
CYP2C9-inhibitor: 0.685 CYP2C9-substrate: 0.877
CYP2D6-inhibitor: 0.887 CYP2D6-substrate: 0.862
CYP3A4-inhibitor: 0.484 CYP3A4-substrate: 0.67

ADMET: Excretion

Clearance (CL): 6.094 Half-life (T1/2): 0.265

ADMET: Toxicity

hERG Blockers: 0.015 Human Hepatotoxicity (H-HT): 0.038
Drug-inuced Liver Injury (DILI): 0.039 AMES Toxicity: 0.009
Rat Oral Acute Toxicity: 0.123 Maximum Recommended Daily Dose: 0.767
Skin Sensitization: 0.699 Carcinogencity: 0.033
Eye Corrosion: 0.976 Eye Irritation: 0.986
Respiratory Toxicity: 0.708
*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
ENC005113 0.810 D0W7WC 0.365
ENC000185 0.810 D06YPU 0.351
ENC000611 0.583 D00NJL 0.342
ENC000898 0.574 D01JFT 0.304
ENC000346 0.560 D02ZJI 0.297
ENC000079 0.560 D0K5CB 0.297
ENC000695 0.551 D06GIP 0.288
ENC001398 0.509 D02LTL 0.273
ENC000725 0.500 D09EBS 0.271
ENC000610 0.500 D0H2DQ 0.270
*Note: the compound similarity was calculated by RDKIT.