NPs Basic Information

Name
kheiric acid
Molecular Formula C14H22O
IUPAC Name*
2,4-ditert-butylphenol
SMILES
CC(C)(C)c1ccc(O)c(C(C)(C)C)c1
InChI
InChI=1S/C14H22O/c1-13(2,3)10-7-8-12(15)11(9-10)14(4,5)6/h7-9,15H,1-6H3
InChIKey
ICKWICRCANNIBI-UHFFFAOYSA-N
Synonyms
NA
CAS NA
PubChem CID NA
ChEMBL ID NA
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
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: 206.33 ALogp: 4.0
HBD: 1 HBA: 1
Rotatable Bonds: 0 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: -5.048 MDCK Permeability: 0.00001070
Pgp-inhibitor: 0.585 Pgp-substrate: 0.007
Human Intestinal Absorption (HIA): 0.727 20% Bioavailability (F20%): 0.989
30% Bioavailability (F30%): 0.989

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.294 Plasma Protein Binding (PPB): 98.43%
Volume Distribution (VD): 4.896 Fu: 4.95%

ADMET: Metabolism

CYP1A2-inhibitor: 0.907 CYP1A2-substrate: 0.935
CYP2C19-inhibitor: 0.77 CYP2C19-substrate: 0.779
CYP2C9-inhibitor: 0.633 CYP2C9-substrate: 0.872
CYP2D6-inhibitor: 0.885 CYP2D6-substrate: 0.864
CYP3A4-inhibitor: 0.429 CYP3A4-substrate: 0.669

ADMET: Excretion

Clearance (CL): 6.3 Half-life (T1/2): 0.324

ADMET: Toxicity

hERG Blockers: 0.011 Human Hepatotoxicity (H-HT): 0.041
Drug-inuced Liver Injury (DILI): 0.04 AMES Toxicity: 0.009
Rat Oral Acute Toxicity: 0.146 Maximum Recommended Daily Dose: 0.744
Skin Sensitization: 0.739 Carcinogencity: 0.034
Eye Corrosion: 0.983 Eye Irritation: 0.986
Respiratory Toxicity: 0.699
*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
ENC000185 1.000 D0W7WC 0.365
ENC000744 0.810 D00NJL 0.360
ENC000611 0.583 D06YPU 0.351
ENC000898 0.574 D02ZJI 0.317
ENC000500 0.568 D0K5CB 0.317
ENC000079 0.560 D01JFT 0.304
ENC000346 0.560 D06GIP 0.288
ENC000695 0.551 D0SS4P 0.277
ENC001398 0.537 D02LTL 0.273
ENC000725 0.500 D09EBS 0.271
*Note: the compound similarity was calculated by RDKIT.