Natural Product: ENC000898

NPs Basic Information

Download MOL File
Name
1,3-Di-tert-butylbenzene
Molecular Formula C14H22
IUPAC Name*
1,3-ditert-butylbenzene
SMILES
CC(C)(C)C1=CC(=CC=C1)C(C)(C)C
InChI
InChI=1S/C14H22/c1-13(2,3)11-8-7-9-12(10-11)14(4,5)6/h7-10H,1-6H3
InChIKey
ILNDSSCEZZFNGE-UHFFFAOYSA-N
Synonyms
1,3-Di-tert-butylbenzene; 1014-60-4; Benzene, 1,3-bis(1,1-dimethylethyl)-; 1,3-ditert-butylbenzene; Benzene, m-di-tert-butyl-; m-Di-tert-butylbenzene; 1,3-di-t-butylbenzene; 1,3-bis(1,1-dimethylethyl)benzene; NSC243654; 1,3-ditert-butyl-benzene; 1,3-Ditertiarybutylbenzene; 1,3-di-tert-butyl benzene; 1,3-di-tert-butyl-benzene; CHEBI:88865; DTXSID80143904; 1,3-Di-tert-butylbenzene, 97%; BAA01460; ZINC1764611; Benzene,3-bis(1,1-dimethylethyl)-; MFCD00008830; AKOS015889123; NSC 243654; NSC-243654; AS-62564; CS-0154912; D2431; FT-0708280; C71072; J-000394; Q27160875
CAS 1014-60-4
PubChem CID 136810
ChEMBL ID NA
*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: 190.32 ALogp: 5.8
HBD: 0 HBA: 0
Rotatable Bonds: 2 Lipinski's rule of five: Accepted
Polar Surface Area: 0.0 Aromatic Rings: 1
Heavy Atoms: 14 QED Weighted: 0.549

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.982 MDCK Permeability: 0.00000862
Pgp-inhibitor: 0.572 Pgp-substrate: 0.013
Human Intestinal Absorption (HIA): 0.253 20% Bioavailability (F20%): 0.924
30% Bioavailability (F30%): 0.978

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.168 Plasma Protein Binding (PPB): 98.78%
Volume Distribution (VD): 3.341 Fu: 4.21%

ADMET: Metabolism

CYP1A2-inhibitor: 0.91 CYP1A2-substrate: 0.894
CYP2C19-inhibitor: 0.813 CYP2C19-substrate: 0.835
CYP2C9-inhibitor: 0.714 CYP2C9-substrate: 0.726
CYP2D6-inhibitor: 0.844 CYP2D6-substrate: 0.408
CYP3A4-inhibitor: 0.504 CYP3A4-substrate: 0.669

ADMET: Excretion

Clearance (CL): 5.358 Half-life (T1/2): 0.135

ADMET: Toxicity

hERG Blockers: 0.037 Human Hepatotoxicity (H-HT): 0.045
Drug-inuced Liver Injury (DILI): 0.058 AMES Toxicity: 0.002
Rat Oral Acute Toxicity: 0.102 Maximum Recommended Daily Dose: 0.382
Skin Sensitization: 0.467 Carcinogencity: 0.029
Eye Corrosion: 0.982 Eye Irritation: 0.99
Respiratory Toxicity: 0.096
*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 0.574 D06YPU 0.339
ENC000185 0.574 D0X4ZR 0.322
ENC000695 0.574 D0W7WC 0.295
ENC000744 0.574 D00NJL 0.282
ENC000394 0.548 D02LTL 0.280
ENC000611 0.510 D01JFT 0.278
ENC001392 0.417 D0W0BF 0.263
ENC001398 0.397 D0S5LH 0.259
ENC000309 0.389 D08USJ 0.258
ENC000346 0.382 D0G1OZ 0.255
*Note: the compound similarity was calculated by RDKIT.