Natural Product: ENC001027

NPs Basic Information

Download MOL File
Name
Di-sec-butyl phthalate
Molecular Formula C16H22O4
IUPAC Name*
dibutan-2-yl benzene-1,2-dicarboxylate
SMILES
CCC(C)OC(=O)C1=CC=CC=C1C(=O)OC(C)CC
InChI
InChI=1S/C16H22O4/c1-5-11(3)19-15(17)13-9-7-8-10-14(13)16(18)20-12(4)6-2/h7-12H,5-6H2,1-4H3
InChIKey
HAPGVMADJBQOGC-UHFFFAOYSA-N
Synonyms
di-sec-butyl phthalate; 4489-61-6; dibutan-2-yl benzene-1,2-dicarboxylate; NSC67890; Di-(sec.-butyl)-phthalat; NCIOpen2_003427; Phthalic acid disec-butyl ester; SCHEMBL6231293; DTXSID80290301; NSC-67890; Phthalic acid bis-(sec-butyl)-ester; AKOS030254903; 1,2-bis(butan-2-yl) benzene-1,2-dicarboxylate; 1,2-Benzenedicarboxylic acid, di-sec-butyl ester
CAS 4489-61-6
PubChem CID 249496
ChEMBL ID NA
*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: Benzoic acid esters

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: 278.34 ALogp: 3.9
HBD: 0 HBA: 4
Rotatable Bonds: 8 Lipinski's rule of five: Accepted
Polar Surface Area: 52.6 Aromatic Rings: 1
Heavy Atoms: 20 QED Weighted: 0.727

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.488 MDCK Permeability: 0.00003280
Pgp-inhibitor: 0.603 Pgp-substrate: 0
Human Intestinal Absorption (HIA): 0.002 20% Bioavailability (F20%): 0.079
30% Bioavailability (F30%): 0.961

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.057 Plasma Protein Binding (PPB): 92.36%
Volume Distribution (VD): 1.131 Fu: 1.87%

ADMET: Metabolism

CYP1A2-inhibitor: 0.584 CYP1A2-substrate: 0.323
CYP2C19-inhibitor: 0.682 CYP2C19-substrate: 0.069
CYP2C9-inhibitor: 0.744 CYP2C9-substrate: 0.59
CYP2D6-inhibitor: 0.264 CYP2D6-substrate: 0.08
CYP3A4-inhibitor: 0.289 CYP3A4-substrate: 0.174

ADMET: Excretion

Clearance (CL): 11.562 Half-life (T1/2): 0.324

ADMET: Toxicity

hERG Blockers: 0.004 Human Hepatotoxicity (H-HT): 0.035
Drug-inuced Liver Injury (DILI): 0.902 AMES Toxicity: 0.007
Rat Oral Acute Toxicity: 0.003 Maximum Recommended Daily Dose: 0.032
Skin Sensitization: 0.154 Carcinogencity: 0.028
Eye Corrosion: 0.03 Eye Irritation: 0.976
Respiratory Toxicity: 0.067
*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
ENC001804 0.635 D0GY5Z 0.328
ENC003076 0.568 D0B7OD 0.319
ENC000155 0.543 D06LYG 0.307
ENC005690 0.543 D0S5CU 0.303
ENC001802 0.538 D0G2MH 0.292
ENC000154 0.531 D0Y0JH 0.289
ENC000586 0.514 D05PIZ 0.286
ENC004744 0.500 D0GR0T 0.286
ENC000300 0.486 D0RA5Q 0.284
ENC000299 0.484 D05OFX 0.284
*Note: the compound similarity was calculated by RDKIT.