Natural Product: ENC000773

NPs Basic Information

Download MOL File
Name
Butyl isocyanatoacetate
Molecular Formula C7H11NO3
IUPAC Name*
butyl 2-isocyanatoacetate
SMILES
CCCCOC(=O)CN=C=O
InChI
InChI=1S/C7H11NO3/c1-2-3-4-11-7(10)5-8-6-9/h2-5H2,1H3
InChIKey
RMZSOGJUEUFCBK-UHFFFAOYSA-N
Synonyms
Butyl isocyanatoacetate; 17046-22-9; n-Butyl isocyanatoacetate; butyl 2-isocyanatoacetate; butyl N-(oxomethylene)glycinate; Acetic acid, isocyanato-, butyl ester; isocyanatoacetic acid n-butyl ester; Acetic acid, 2-isocyanato-, butyl ester; CVM3W9Q955; NSC-518681; EINECS 241-114-2; NSC 518681; Butyl=isocyanatoacetate; UNII-CVM3W9Q955; Butyl isocyanatoacetate, 98%; SCHEMBL1493035; DTXSID1066152; butyl N-(oxomethylidene)glycinate; Isocyanatoacetic Acid Butyl Ester; ALBB-007571; ZINC1604664; GEO-03693; MFCD00041743; NSC518681; STK504631; Acetic acid,2-isocyanato-,butyl ester; AKOS005171742; (BUTOXYCARBONYL)METHYL ISOCYANATE; BS-44097; BB 0261796; FT-0627392; I0358; D91130; J-010625
CAS 17046-22-9
PubChem CID 86921
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organic acids and derivat
      • Class: Carboxylic acids and deri
        • Subclass: Amino acids, peptides, an
          • Direct Parent: Alpha amino 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: 157.17 ALogp: 2.3
HBD: 0 HBA: 4
Rotatable Bonds: 6 Lipinski's rule of five: Accepted
Polar Surface Area: 55.7 Aromatic Rings: 0
Heavy Atoms: 11 QED Weighted: 0.259

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.563 MDCK Permeability: 0.00007070
Pgp-inhibitor: 0.005 Pgp-substrate: 0.01
Human Intestinal Absorption (HIA): 0.005 20% Bioavailability (F20%): 0.638
30% Bioavailability (F30%): 0.856

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.298 Plasma Protein Binding (PPB): 10.72%
Volume Distribution (VD): 1.101 Fu: 86.78%

ADMET: Metabolism

CYP1A2-inhibitor: 0.318 CYP1A2-substrate: 0.325
CYP2C19-inhibitor: 0.065 CYP2C19-substrate: 0.327
CYP2C9-inhibitor: 0.009 CYP2C9-substrate: 0.082
CYP2D6-inhibitor: 0.031 CYP2D6-substrate: 0.168
CYP3A4-inhibitor: 0.014 CYP3A4-substrate: 0.18

ADMET: Excretion

Clearance (CL): 4.997 Half-life (T1/2): 0.443

ADMET: Toxicity

hERG Blockers: 0.031 Human Hepatotoxicity (H-HT): 0.025
Drug-inuced Liver Injury (DILI): 0.03 AMES Toxicity: 0.021
Rat Oral Acute Toxicity: 0.01 Maximum Recommended Daily Dose: 0.011
Skin Sensitization: 0.908 Carcinogencity: 0.286
Eye Corrosion: 0.993 Eye Irritation: 0.942
Respiratory Toxicity: 0.28
*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
ENC000245 0.500 D0AY9Q 0.358
ENC000602 0.457 D01QLH 0.333
ENC000655 0.400 D0NU2H 0.259
ENC000188 0.400 D02HXS 0.250
ENC000371 0.385 D0Y4AW 0.232
ENC004529 0.385 D08HQK 0.221
ENC000645 0.383 D0Y3KG 0.217
ENC000718 0.378 D0OL6O 0.217
ENC000726 0.372 D0H2SY 0.213
ENC000264 0.364 D06ORU 0.211
*Note: the compound similarity was calculated by RDKIT.