EMNPD

NPs Basic Information
NPs Species Source
NPs Content
NPs Biological Activity
NPs Physi-Chem Properties
NPs ADMET Properties
Similar NPs and Drugs

NPs Basic Information

Download MOL File	Name	Benzothiazole
	Molecular Formula	C7H5NS
	IUPAC Name*	1,3-benzothiazole
	SMILES	C1=CC=C2C(=C1)N=CS2
	InChI	InChI=1S/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5H
	InChIKey	IOJUPLGTWVMSFF-UHFFFAOYSA-N
	Synonyms	BENZOTHIAZOLE; 95-16-9; BENZO[D]THIAZOLE; 1,3-Benzothiazole; Benzosulfonazole; 1-Thia-3-azaindene; Vangard BT; benzothiazol; USAF EK-4812; FEMA No. 3256; CHEBI:45993; O-2857; G5BW2593EP; NSC-8040; BT; DSSTox_CID_4586; DSSTox_RID_77458; DSSTox_GSID_24586; benzthiazole; FEMA Number 3256; CAS-95-16-9; CCRIS 7893; HSDB 2796; NSC 8040; EINECS 202-396-2; MFCD00005775; BRN 0109468; UNII-G5BW2593EP; s-benzothiazole; AI3-05742; Benzothiazole, 96%; 1,3-Benzothiazole #; BENZOTHIAZOLE [MI]; Epitope ID:138946; EC 202-396-2; SCHEMBL8430; BENZOTHIAZOLE [FHFI]; BENZOTHIAZOLE [HSDB]; WLN: T56 BN DSJ; 4-27-00-01069 (Beilstein Handbook Reference); MLS001050134; Benzothiazole, >=96%, FG; CHEMBL510309; SCHEMBL9304593; DTXSID7024586; ZINC19726; NSC8040; Benzothiazole, analytical standard; AMY23315; Tox21_201853; Tox21_303232; BDBM50444460; LT0034; STL268890; AKOS000120178; AC-3297; CS-W013350; FS-4155; HY-W012634; NCGC00091399-01; NCGC00091399-02; NCGC00257070-01; NCGC00259402-01; BOT; SMR001216577; DB-057562; B0092; FT-0622731; FT-0662581; Benzothiazole, Vetec(TM) reagent grade, 96%; EN300-19148; D77749; AC-907/25014160; Q419096; Q-100900; F0001-2268; Z104472964
	CAS	95-16-9
	PubChem CID	7222
	ChEMBL ID	CHEMBL510309

*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:	135.19	ALogp:	2.0
HBD:	0	HBA:	2
Rotatable Bonds:	0	Lipinski's rule of five:	Accepted
Polar Surface Area:	41.1	Aromatic Rings:	2
Heavy Atoms:	9	QED Weighted:	0.541

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.278	MDCK Permeability:	0.00003070
Pgp-inhibitor:	0.001	Pgp-substrate:	0
Human Intestinal Absorption (HIA):	0.004	20% Bioavailability (F20%):	0.866
30% Bioavailability (F30%):	0.701

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.535	Plasma Protein Binding (PPB):	80.46%
Volume Distribution (VD):	2.43	Fu:	17.36%

ADMET: Metabolism

CYP1A2-inhibitor:	0.991	CYP1A2-substrate:	0.852
CYP2C19-inhibitor:	0.507	CYP2C19-substrate:	0.524
CYP2C9-inhibitor:	0.09	CYP2C9-substrate:	0.5
CYP2D6-inhibitor:	0.856	CYP2D6-substrate:	0.668
CYP3A4-inhibitor:	0.053	CYP3A4-substrate:	0.36

ADMET: Excretion

Clearance (CL):

9.523

Half-life (T1/2):

0.593

ADMET: Toxicity

hERG Blockers:	0.023	Human Hepatotoxicity (H-HT):	0.074
Drug-inuced Liver Injury (DILI):	0.87	AMES Toxicity:	0.435
Rat Oral Acute Toxicity:	0.145	Maximum Recommended Daily Dose:	0.029
Skin Sensitization:	0.353	Carcinogencity:	0.293
Eye Corrosion:	0.711	Eye Irritation:	0.991
Respiratory Toxicity:	0.919

*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
ENC000784		0.400			D08QCJ		0.380
ENC000892		0.350			D05OIS		0.316
ENC000064		0.343			D0X9RY		0.300
ENC000052		0.343			D0K1XK		0.292
ENC000179		0.324			D09JUG		0.291
ENC000021		0.324			D03RZV		0.286
ENC000028		0.324			D07HBX		0.286
ENC000041		0.317			D0D5GG		0.280
ENC000204		0.316			D06DLI		0.280
ENC000012		0.316			D0H0HJ		0.279

*Note: the compound similarity was calculated by RDKIT.