Natural Product: ENC000586

NPs Basic Information

Download MOL File
Name
Butyl isobutyl phthalate
Molecular Formula C16H22O4
IUPAC Name*
1-O-butyl 2-O-(2-methylpropyl) benzene-1,2-dicarboxylate
SMILES
CCCCOC(=O)C1=CC=CC=C1C(=O)OCC(C)C
InChI
InChI=1S/C16H22O4/c1-4-5-10-19-15(17)13-8-6-7-9-14(13)16(18)20-11-12(2)3/h6-9,12H,4-5,10-11H2,1-3H3
InChIKey
UVIVWIFUPKGWGF-UHFFFAOYSA-N
Synonyms
BUTYL ISOBUTYL PHTHALATE; 17851-53-5; Phthalic acid, butyl isobutyl ester; 1,2-Benzenedicarboxylic acid, butyl 2-methylpropyl ester; 1-O-butyl 2-O-(2-methylpropyl) benzene-1,2-dicarboxylate; ButylIsobutylPhthalate; ZFJ3BJ8E4K; MFCD11114531; EINECS 241-802-2; Butyl isobutyl phthalate?; UNII-ZFJ3BJ8E4K; Isobutyl n-nutyl phthalate; 1-Butyl 2-isobutyl phthalate; 2-Methylpropyl butyl phthalate; CHEMBL4071043; SCHEMBL11996440; DTXSID80170497; N-BUTYL ISOBUTYL PHTHALATE; ISO-BUTYL N-BUTYL PHTHALATE; HY-N7377; ZINC2017478; 1-BUTYL-2-ISOBUTYL PHTHALATE; BUTYL 2-METHYLPROPYL PHTHALATE; AKOS024262452; Phthalic acid 1-butyl 2-isobutyl ester; s10584; BS-16122; DA-34995; SY032063; CS-0114070; FT-0743711; S0553; 1,2-Benzenedicarboxylic acid, 1-butyl 2-(2-methylpropyl) ester
CAS 17851-53-5
PubChem CID 28813
ChEMBL ID CHEMBL4071043
*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: 4.8
HBD: 0 HBA: 4
Rotatable Bonds: 9 Lipinski's rule of five: Accepted
Polar Surface Area: 52.6 Aromatic Rings: 1
Heavy Atoms: 20 QED Weighted: 0.554

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.428 MDCK Permeability: 0.00002910
Pgp-inhibitor: 0.418 Pgp-substrate: 0
Human Intestinal Absorption (HIA): 0.002 20% Bioavailability (F20%): 0.973
30% Bioavailability (F30%): 0.987

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.042 Plasma Protein Binding (PPB): 93.22%
Volume Distribution (VD): 1.258 Fu: 3.22%

ADMET: Metabolism

CYP1A2-inhibitor: 0.799 CYP1A2-substrate: 0.385
CYP2C19-inhibitor: 0.911 CYP2C19-substrate: 0.08
CYP2C9-inhibitor: 0.828 CYP2C9-substrate: 0.46
CYP2D6-inhibitor: 0.1 CYP2D6-substrate: 0.067
CYP3A4-inhibitor: 0.194 CYP3A4-substrate: 0.137

ADMET: Excretion

Clearance (CL): 12.178 Half-life (T1/2): 0.429

ADMET: Toxicity

hERG Blockers: 0.123 Human Hepatotoxicity (H-HT): 0.007
Drug-inuced Liver Injury (DILI): 0.348 AMES Toxicity: 0.007
Rat Oral Acute Toxicity: 0.004 Maximum Recommended Daily Dose: 0.005
Skin Sensitization: 0.676 Carcinogencity: 0.089
Eye Corrosion: 0.036 Eye Irritation: 0.985
Respiratory Toxicity: 0.032
*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
ENC001801 0.794 D0S5CU 0.368
ENC000090 0.708 D08HQK 0.333
ENC004744 0.703 D05KON 0.325
ENC005690 0.703 D0GY5Z 0.324
ENC000155 0.703 D0I2WV 0.320
ENC000157 0.694 D06LYG 0.320
ENC001802 0.681 D08JIV 0.320
ENC000300 0.667 D0H2SY 0.318
ENC000301 0.650 D0N6CR 0.314
ENC001800 0.608 D0K8CI 0.314
*Note: the compound similarity was calculated by RDKIT.