Natural Product: ENC000784

NPs Basic Information

Download MOL File
Name
1,2-Benzisothiazol-3-amine
Molecular Formula C7H6N2S
IUPAC Name*
1,2-benzothiazol-3-amine
SMILES
C1=CC=C2C(=C1)C(=NS2)N
InChI
InChI=1S/C7H6N2S/c8-7-5-3-1-2-4-6(5)10-9-7/h1-4H,(H2,8,9)
InChIKey
WIJQCPIRWXSWQG-UHFFFAOYSA-N
Synonyms
1,2-Benzisothiazol-3-amine; 23031-78-9; 1,2-benzothiazol-3-amine; benzo[d]isothiazol-3-amine; 3-Amino-1,2-benzisothiazole; MLS000081875; SMR000060378; 613262-33-2; aminobenzoisothiazole; EINECS 245-388-4; 3-aminobenzisothiazole; 3-amino-benzisothiazole; 3-iminobenzisothiazoline; 1,2-benzothiazol-3-ylamine; benzo[d]isothiazol-3-ylamine; cid_89966; SCHEMBL290849; 3-aminobenzo(2,1)isothiazole; CHEMBL1458786; SCHEMBL11654916; BDBM38954; DTXSID40177588; HMS1753B15; HMS2490B20; ZINC854665; AMY28840; MFCD00726295; AKOS001012886; AC-5045; CS-W019021; FS-2862; DB-025529; FT-0646047; EN300-188513; 031A789; A816516; AA-516/30012037; J-503796; Z56774438
CAS 23031-78-9
PubChem CID 89966
ChEMBL ID CHEMBL1458786
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organoheterocyclic compou
      • Class: Benzothiazoles
        • Subclass: No Rank at Level Subclass
          • Direct Parent: Benzothiazoles

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: 150.2 ALogp: 2.0
HBD: 1 HBA: 3
Rotatable Bonds: 0 Lipinski's rule of five: Accepted
Polar Surface Area: 67.2 Aromatic Rings: 2
Heavy Atoms: 10 QED Weighted: 0.626

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.813 MDCK Permeability: 0.00003920
Pgp-inhibitor: 0 Pgp-substrate: 0.019
Human Intestinal Absorption (HIA): 0.021 20% Bioavailability (F20%): 0.066
30% Bioavailability (F30%): 0.561

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.997 Plasma Protein Binding (PPB): 95.84%
Volume Distribution (VD): 1.164 Fu: 8.09%

ADMET: Metabolism

CYP1A2-inhibitor: 0.865 CYP1A2-substrate: 0.894
CYP2C19-inhibitor: 0.256 CYP2C19-substrate: 0.47
CYP2C9-inhibitor: 0.052 CYP2C9-substrate: 0.495
CYP2D6-inhibitor: 0.962 CYP2D6-substrate: 0.884
CYP3A4-inhibitor: 0.015 CYP3A4-substrate: 0.174

ADMET: Excretion

Clearance (CL): 6.289 Half-life (T1/2): 0.757

ADMET: Toxicity

hERG Blockers: 0.046 Human Hepatotoxicity (H-HT): 0.963
Drug-inuced Liver Injury (DILI): 0.756 AMES Toxicity: 0.823
Rat Oral Acute Toxicity: 0.923 Maximum Recommended Daily Dose: 0.255
Skin Sensitization: 0.824 Carcinogencity: 0.878
Eye Corrosion: 0.898 Eye Irritation: 0.987
Respiratory Toxicity: 0.967
*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
ENC000177 0.400 D0K1XK 0.362
ENC000675 0.326 D09ZIS 0.333
ENC000167 0.326 D0E6YQ 0.327
ENC000341 0.326 D0QS1U 0.327
ENC005757 0.313 D0D5GG 0.320
ENC002806 0.313 D06CTE 0.311
ENC000303 0.311 D09JUG 0.304
ENC001333 0.311 D00VUL 0.293
ENC001799 0.310 D05EJG 0.291
ENC001448 0.308 D07HBX 0.273
*Note: the compound similarity was calculated by RDKIT.