NPs Basic Information

Name
Carbofuran
Molecular Formula C12H15NO3
IUPAC Name*
(2,2-dimethyl-3H-1-benzofuran-7-yl) N-methylcarbamate
SMILES
CC1(CC2=C(O1)C(=CC=C2)OC(=O)NC)C
InChI
InChI=1S/C12H15NO3/c1-12(2)7-8-5-4-6-9(10(8)16-12)15-11(14)13-3/h4-6H,7H2,1-3H3,(H,13,14)
InChIKey
DUEPRVBVGDRKAG-UHFFFAOYSA-N
Synonyms
carbofuran; 1563-66-2; Furadan; Curaterr; Yaltox; Chinufur; Crisfuran; Furacarb; Furadan 3G; Furadan G; Furadan 4f; Carbofurane; Pillarfuran; Kenofuran; Niagara 10242; Karbofuranu; Brifur; BAY 70143; Niagara nia-10242; Bayer 70143; FMC 10242; NIA 10242; Carbodan; Furodan; Karbofuranu [Polish]; Me f248; Caswell No. 160A; Carbofuran [ANSI:BSI:ISO]; 2,2-Dimethyl-7-coumaranyl N-methylcarbamate; ENT 27,164; 7-Benzofuranol, 2,3-dihydro-2,2-dimethyl-, methylcarbamate; OMS 864; 2,3-Dihydro-2,2-dimethylbenzofuran-7-yl methylcarbamate; 2,2-Dimethyl-2,3-dihydro-7-benzofuranyl N-methylcarbamate; BAY 78537; CCRIS 4017; Furadane; D 1221; CHEBI:34611; HSDB 1530; OMS-864; C2292-59A; EINECS 216-353-0; 2,3-Dihydro-2,2-dimethyl-7-benzofuranol methylcarbamate; 2,3-Dihydro-2,2-dimethylbenzofuranyl-7-N-methylcarbamate; EPA Pesticide Chemical Code 090601; NSC 167822; 2,2-Dimethyl-2,3-dihydro-1-benzofuran-7-yl methylcarbamate; BRN 1428746; Furadan 75 WP; AI3-27164; Carbamic acid, methyl-, 2,3-dihydro-2,2-dimethyl-7-benzofuranyl ester; Spectrum_001895; SpecPlus_000516; 2,2-Dimethyl-2,2-dihydrobenzofuranyl-7 N-methylcarbamate; Spectrum2_001871; Spectrum3_000848; Spectrum4_000688; Spectrum5_002012; Methyl carbamic acid 2,3-dihydro-2,2-dimethyl-7-benzofuranyl ester; Carbamic acid, methyl-, 2,2-dimethyl-2,3-dihydrobenzofuran-7-yl ester; Oprea1_828936; BSPBio_002435; KBioGR_001155; KBioSS_002425; SPECTRUM330057; DivK1c_006612; (2,2-dimethyl-3H-1-benzofuran-7-yl) N-methylcarbamate; 2,3-Dihydro-2,2-dimethyl-7-benzofuranyl methylcarbamate; SPBio_001742; SKF77S6Y67; 2,3-Dihydro-2,2-dimethyl-7-benzofuranol N-methylcarbamate; C12H15NO3; KBio1_001556; KBio2_002419; KBio2_004987; KBio2_007555; KBio3_001935; 7-Benzofuranol, 2,3-dihydro-2,2-dimethyl-, 7-(N-methylcarbamate); 5-17-04-00048 (Beilstein Handbook Reference); N-Metylokarbaminian 2,3-dwuwodoro-2,2-dwumetylobenzofuranylu-7 [Polish]; NSC167822; NSC-167822; NCGC00094541-01; NCGC00094541-02; WLN: T56 BOT&J C1 C1 IOVM1; DSSTox_CID_249; C14291; DSSTox_RID_75463; DSSTox_GSID_20249; 2,2-Dimethyl-2,3-dihydrobenzoduranyl-7-N-methylcarbamate; 2,3-dihydro-2,2-dimethyl-7-benzofuranyl N-methylcarbamate; 7-Benzofurano, 2,3-dihydro-2,2-dimethyl, methylcarbamate; Diafuran; Sunfuran; Terafuran; Brifer; Furadan F; NIA-10242; Carbofuran [ISO]; NEX; CAS-1563-66-2; UNII-SKF77S6Y67; Tripart nex; Carbofuran, 98%; Niagaral 242; LS-900; Sipcam UK carbosip 5G; CARBOFURAN [MI]; CARBOFURAN [HSDB]; SCHEMBL21656; BIDD:ER0379; Carbofuran, analytical standard; 426008_ALDRICH; 45370_RIEDEL; CHEMBL416081; DTXSID9020249; SCHEMBL21722098; ZINC56963; N-Metylokarbaminian 2,3-dwuwodoro-2,2-dwumetylobenzofuranylu-7; Tox21_201955; Tox21_300623; BDBM50064619; CCG-39409; ZINC00056963; AKOS015907855; Carbofuran 100 microg/mL in Methanol; NA 2757; Carbofuran 1000 microg/mL in Methanol; NCGC00094541-03; NCGC00094541-04; NCGC00094541-05; NCGC00254481-01; NCGC00259504-01; AC-10588; SBI-0052542.P002; 2,2-dimethyl-7-benzofuranyl methylcarbamate; DB-043313; 2,2-dihydrobenzofuranyl-7 N-methylcarbamate; 2,2-dimethylbenzofuranyl-7-N-methylcarbamate; Carbofuran, PESTANAL(R), analytical standard; 563C662; A809741; Q423136; Q-200797; 2,2-DIMETHYL-7-BENZOFURANOL, METHYLCARBAMATE; BRD-K53570330-001-01-2; 2,2-Dimethyl-2,3-dihydrobenzofuran-7-yl methylcarbamate; 7-Benzofuranol,3-dihydro-2,2-dimethyl-, methylcarbamate; 2, 3-Dihydro-2,2-dimethyl-7-benzofuranyl methylcarbamate; 2, 3-Dihydro-2,2-dimethylbenzofuranyl-7-N-methylcarbamate; 2,3-dihydro-2,2-dimethyl benzofuran-7-yl methylcarbamate; 2,3-dihydro-2,2-dimethyl-benzofurane-7-yl methyl-carbamate; 2,3-dihydro-2,2-dimethylbenzofuran-7-yl N-methyl-carbamate; 2,2-Dimethyl-2,3-dihydro-1-benzofuran-7-yl methylcarbamate #; 2,2-dimethyl-2,3-dihydro-1-benzofuran-7-yl N-methylcarbamate; 2,3-Dihydro-2,2-dimethyl-7-benzofuranyl methylcarbamate, 9CI; Carbamic acid, 2,2-dimethyl-2,3-dihydrobenzofuran-7-yl ester; N-methylcarbamic acid (2,2-dimethyl-3H-benzofuran-7-yl) ester; 2,3-DIHYDRO-2,2-DIMETHYL-7-BENZOFURANOL, METHYLCARBAMATE; Benzofuran-7-ol, 2,3-dihydro, 2,2-dimethyl, N-methylcarbamate; Carbamic acid, methyl-, 2,2-dimethyl-2,3-dihydro-7-benzofuranyl ester; Carbofuran;2,2-Dimethyl-2,2-dihydrobenzofuranyl-7-N-methylcarbamate; 2,2-Dimethyl-2,3-dihydrobenzofuranyl 7-methylcarbamate; 2,3-Dihydro-2,2-dimethyl-7-benzofuranol methylcarbamate;
CAS 1563-66-2
PubChem CID 2566
ChEMBL ID CHEMBL416081
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organoheterocyclic compou
      • Class: Coumarans
        • Subclass: No Rank at Level Subclass
          • Direct Parent: Coumarans

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: 221.25 ALogp: 2.3
HBD: 1 HBA: 3
Rotatable Bonds: 2 Lipinski's rule of five: Accepted
Polar Surface Area: 47.6 Aromatic Rings: 2
Heavy Atoms: 16 QED Weighted: 0.793

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.437 MDCK Permeability: 0.00004520
Pgp-inhibitor: 0.001 Pgp-substrate: 0.001
Human Intestinal Absorption (HIA): 0.031 20% Bioavailability (F20%): 0.003
30% Bioavailability (F30%): 0.005

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.919 Plasma Protein Binding (PPB): 73.44%
Volume Distribution (VD): 0.687 Fu: 19.89%

ADMET: Metabolism

CYP1A2-inhibitor: 0.967 CYP1A2-substrate: 0.723
CYP2C19-inhibitor: 0.841 CYP2C19-substrate: 0.772
CYP2C9-inhibitor: 0.307 CYP2C9-substrate: 0.899
CYP2D6-inhibitor: 0.129 CYP2D6-substrate: 0.709
CYP3A4-inhibitor: 0.122 CYP3A4-substrate: 0.294

ADMET: Excretion

Clearance (CL): 8.776 Half-life (T1/2): 0.684

ADMET: Toxicity

hERG Blockers: 0.015 Human Hepatotoxicity (H-HT): 0.065
Drug-inuced Liver Injury (DILI): 0.069 AMES Toxicity: 0.173
Rat Oral Acute Toxicity: 0.99 Maximum Recommended Daily Dose: 0.108
Skin Sensitization: 0.281 Carcinogencity: 0.588
Eye Corrosion: 0.003 Eye Irritation: 0.018
Respiratory Toxicity: 0.725
*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
ENC000124 0.338 D01PJR 0.266
ENC003699 0.324 D09SSC 0.256
ENC001451 0.317 D0GY5Z 0.254
ENC004821 0.317 D06TQZ 0.253
ENC005942 0.317 D03SFU 0.250
ENC005578 0.317 D08USJ 0.246
ENC002213 0.317 D06REO 0.241
ENC001387 0.313 D05SHK 0.238
ENC005022 0.302 D0T6WT 0.237
ENC003613 0.296 D0WO8W 0.237
*Note: the compound similarity was calculated by RDKIT.